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Cas Database

75-65-0

75-65-0

Identification

  • Product Name:tert-Butanol

  • CAS Number: 75-65-0

  • EINECS:200-889-7

  • Molecular Weight:74.1228

  • Molecular Formula: C4H10O

  • HS Code:H3)3COH MOL WT. 74.12

  • Mol File:75-65-0.mol

Synonyms:tert-Butylalcohol (8CI);1,1-Dimethylethanol;2-Methyl-2-propanol;Trimethylcarbinol;Trimethylmethanol;t-Butanol;

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Safety information and MSDS view more

  • Pictogram(s):HarmfulXn, FlammableF, ToxicT

  • Hazard Codes: F:Flammable;

  • Signal Word:Danger

  • Hazard Statement:H225 Highly flammable liquid and vapourH319 Causes serious eye irritation H332 Harmful if inhaled H335 May cause respiratory irritation

  • First-aid measures: General adviceConsult a physician. Show this safety data sheet to the doctor in attendance.If inhaled Fresh air, rest. Refer for medical attention. In case of skin contact Remove contaminated clothes. Rinse skin with plenty of water or shower. In case of eye contact First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention. If swallowed Rinse mouth. Give one or two glasses of water to drink. Do NOT induce vomiting. Refer for medical attention . Vapor is narcotic in action and irritating to respiratory passages. Liquid is irritating to skin and eyes. (USCG, 1999) Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Higher alcohols (>3 carbons) and related compounds/

  • Fire-fighting measures: Suitable extinguishing media Flash back possible over considerable distance. This chemical is flammable. Wear self-contained breathing apparatus for firefighting if necessary.

  • Accidental release measures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8. Remove all ignition sources. Evacuate danger area! Consult an expert! Personal protection: self-contained breathing apparatus. Ventilation. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Wash away remainder with plenty of water. Personal precautions: Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapors accumulating to form explosive concentrations. Vapors can accumulate in low areas. Environmental precautions: Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Methods and materials for containment and cleaning up: Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place in container for disposal according to local regulations.

  • Handling and storage: Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2. Fireproof. Separated from strong oxidants and strong acids.Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage.

  • Exposure controls/personal protection:Occupational Exposure limit valuesRecommended Exposure Limit: 10 Hour Time-Weighted Average: 100 ppm (300 mg/cu m).Recommended Exposure Limit: 15 Minute Short-Term Exposure Limit: 150 ppm (450 mg/cu m).Biological limit values Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Eye/face protection Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Respiratory protection Wear dust mask when handling large quantities. Thermal hazards

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Relevant articles and documentsAll total 504 Articles be found

Electrocatalytic features of a heme protein attached to polymer-functionalized magnetic nanoparticles

Krishnan, Sadagopan,Walgama, Charuksha

, p. 11420 - 11426 (2013)

Direct electron-transfer and electrocatalytic kinetics of covalently attached myoglobin (MB) films on magnetic nanoparticles (MB-MNP covalent), in comparison to the corresponding physisorbed films and individual components, are reported for the first time. MB-MNP covalent ("-" denotes a covalent linkage) was adsorbed onto a cationic poly(ethyleneimine) layer (PEI) coated high-purity graphite (HPG) electrode. Similarly, films of myoglobin physisorbed on magnetic nanoparticles (MB/MNPadsorbed, "/" denotes a noncovalent nature), only MB, or only MNP were constructed on HPG/PEI electrodes for comparison. The observed electron-transfer rate constants (ks, s-1) were in the following order: MB-MNPcovalent (69 ± 6 s -1), MB/MNPadsorbed (37 ± 2 s-1), only MB (27 ± 2 s-1), and only MNP (16 ± 3 s-1). The electrocatalytic properties of these films were investigated with the aid of tert-butylhydroperoxide as a model reactant, and its reduction kinetics were examined. We observed the following order of catalytic current density: MB-MNPcovalent > MB/MNPadsorbed > only MNP > only MB, in agreement with the electron-transfer (ET) rates of MB-MNP covalent and MB/MNPadsorbed films. The crucial function of MNP in favorably altering the direct ET and electrocatalytic properties of both covalently bound MB and physisorbed MB molecules are discussed. In addition, the occurrence of a highly enhanced electron-hopping mechanism in the designed covalent MB-MNPcovalent films over the corresponding physisorbed MB/MNPadsorbed film is proposed. The enhanced electron-transfer rates and catalytic current density suggest the advantages of using metalloenzymes covalently attached to polymer-functionalized magnetic nanoparticles for the development of modern highly efficient miniature biosensors and bioreactors.

Correlation of the product E/Z framework geometry and O/O vs O/N regioselectivity in the dialkylation of hyponitrite

Arulsamy, Navamoney,Bohle, D. Scott,Imonigie, Jerome A.,Sagan, Elizabeth S.

, p. 5539 - 5549 (2000)

The products from the alkylation of silver hyponitrite with tert-butyl bromide, tert-amyl bromide, p-tert-butyl benzylbromide, and chlorotriethylsilane have been determined. In the reaction of tert-butyl bromide the formation of three new products, namely

-

Walling,Heaton

, p. 38,44 (1965)

-

Homolytic reactivity of ligated boranes toward alkyl, alkoxyl, and peroxyl radicals

Lucarini, Marco,Pedulli, Gian Franco,Valgimigli, Luca

, p. 1161 - 1164 (1996)

-

Masarwa, Mohamed,Cohen, Haim,Meyerstein, Dan,Hickman, David,Bakac, Andreja,Espenson, James H.

, p. 4293 - 4297 (1988)

Kinetics of Oxidation of Hydrazine and of t-Butylhydrazine using Tris(dimethylglyoximato)nickelate(IV) in the Presence of Added Cu(2+) (aq)

Acharya, Sridhara,Neogi, Gautam,Panda, Rama Krushna,Ramaswamy, Dorai

, p. 1477 - 1484 (1984)

The kinetics of the oxidation of hydrazine and t-butylhydrazine using tris(dimethylglyoximato)nickelate(IV), (2-), in the presence of added Cu(2+)(aq), and in the pH range 5.0 - 7.0 at 35 deg C and I = 0.25 mol dm-3 in aqueous medium, follow pseudo-first-order and pseudo-zero-order disappearance of the NiIV complex, respectively.Results of the Cu(2+) (aq)-promoted oxidation of hydrazine by (2-) are consistent with a probable scheme involving pH-dependent equilibrium formation of intermediate adducts between the NiIV and CuII-hydrazine complex species present in the solution and subsequent rate-determining electron transfer(s) to the adduct(s) from the hydrazine species in the presence of H(1+).Results of the Cu(2+) (aq)-catalyzed oxidation of t-butylhydrazine are interpreted in terms of a probable mechanism involving a rate-determining decomposition of the 1:1 intermediate complex between the CuII and t-butylhydrazine species in the solution, with a concomitant electron transfer.While the oxidation of hydrazine leads to nitrogen, the main products of the t-butylhydrazine oxidation are nitrogen and t-butyl alcohol.

Temperature dependence of the rate and activation parameters for tert-butyl chloride solvolysis: Monte Carlo simulation of confidence intervals

Sung, Dae Dong,Kim, Jong-Youl,Lee, Ikchoon,Chung, Sung Sik,Park, Kwon Ha

, p. 378 - 382 (2004)

The solvolysis rate constants (kobs) of tert-butyl chloride are measured in 20%(v/v) 2-PrOH-H2O mixture at 15 temperatures ranging from 0 to 39°C. Examination of the temperature dependence of the rate constants by the weighted least squares fitting to two to four terms equations has led to the three-term form, lnkobs=a1+a 2T-1+a3lnT, as the best expression. The activation parameters, ΔH? and ΔS ?, calculated by using three constants a1, a 2 and a3 revealed the steady decrease of ≈1 kJmol -1 per degree and 3.5 JK-1mol-1 per degree, respectively, as the temperature rises. The sign change of ΔS ? at ≈20.0°C and the large negative heat capacity of activation, ΔCp?=-1020 JK -1mol-1, derived are interpreted to indicate an S N1 mechanism and a net change from water structure breaking to electrostrictive solvation due to the partially ionic transition state. Confidence intervals estimated by the Monte Carlo method are far more precise than those by the conventional method.

Winkler,Hearne

, p. 655 (1961)

Decomposition of tert-butyl hydroperoxide into tert-butyl alcohol and O2 catalyzed by birnessite-type manganese oxides: Kinetics and activity

Qi, Lin,Qi, Xingyi,Wang, Lili,Feng, Lili,Lu, Shupei

, p. 6 - 9 (2014)

Birnessite-type manganese oxides (M-OL-1s, M = K, Mg, Fe, Ni and Cu) are first reported to efficiently catalyze the decomposition of tert-butyl hydroperoxide (TBHP) into tert-butyl alcohol (TBA) and O2 with a 100% selectivity towards TBA under heterogeneous conditions. The same form of overall second-order kinetic equations is fitted out for the M-OL-1s and explained by the proposed mechanism. Life tests and XRD analyses demonstrate no losses in both the activity and the birnessite-type structure after the reaction.

Possible Role of Non-hydrogen-bonded Units in the Chemistry of Liquid Water

Pay, Nicholas G. M.,Symons, Martyn C. R.

, p. 2417 - 2422 (1993)

Pure liquid water is thought to contain ca. 8 molpercent of non-hydrogen-bonded (free) OH groups and lone-pair (LP) groups.It is suggested that, as well as playing important roles in the physical and spectroscopic properties of liquid water, these groups are important in controlling solvation and in certain chemical reactions.The postulate is that if a reaction that makes a significant contribution to the overall rate involves (OH)free groups, then solutes that increase or decrease the free> will increase or decrease the rate.Conversely, if (LP)free groups are reactants, than changes in free> will similarly affect the reaction rate.The hydrolysis of tert-butyl iodide in binary solvent systems has been measured spectrophotometrically at 7 deg C, and it is shown that the results can be reasonably understood in terms of the above theory.It is clearly established that basic aprotic cosolvents lead to rapid decreases in the rates of SN1 reactions and our results are in good agreement.For simple 1:1 electrolytes the salt effect results in rate enhancement, as expected for an 'ionisation' process.However, tetra n-butylammonium bromide causes a dramatic fall in the rate of hydrolysis.This is expected, if the key reaction involves (OH)free groups, as is indicated by the rate decreases caused by basic solutes.Thus, for simple salts, cations and anions have similar solvation numbers and so induce only small changes in the concentration of 'free' water groups.However R4N+ ions do not form bonds to water so the anions, which solvate by hydrogen bonding to OH units, cause a large fall in free>, and hence there is a large negative contribution to the rate of hydrolysis.Taking the primary solvation number of Br- as 6, the results agree well with those for solvents such as dimethylformamide, which has a solvation number ca. 2.Finally, it is pointed out that reactions involving attack by oxygen via an electron pair, such as the extraction of H+ from an organic reactant should behave in just the opposite manner.This is indeed the case.

A search for mode-selective chemistry: The unimolecular dissociation of t-butyl hydroperoxide induced by vibrational overtone excitation

Chandler, David W.,Farneth, William E.,Zare, Richard N.

, p. 4447 - 4458 (1982)

The use of optoacoustic spectroscopy permits both the monitoring of the overtone excitation of t-butylhydroperoxide (t-BuOOH) and the in situ detection of the resulting reaction product t-butanol (t-BuOH).The sample is contained in a reaction cell, equippedwith a microphone, in which all surfaces have been specially passivated.The cell is placed inside the cavity of a dye laser tuned to excite the 5-0 O-H stretch of the t-BuOOH at 619.0 nm.The dissociation process yields directly OH and t-BuO, and the latter readily abstracts a hydrogen atom from a parent molecule to form t-butanol (t-BuOH).The appearance rate of t-BuOH is obtained by ratioing the area under the 5-0 O-H stretch of tBuOH to that of a combination band of t-BuOOH.At low pressures, below 40 Torr, a plot of the reciprocal of the t-BuOH appearance rate versus total pressure shows near linear behavior.This linearlity can be well described by a statistical model (RRKM) when careful averaging of the dissociation rate over the thermal energy distribution of the photoactivated molecules is included.At pressures above 40 Torr, a marked deviation from linearity appears.This deviation is fit to a kinetic model in which the dissociation rate of an energy nonrandomized molecule competes with the rate of intramolecular energy relaxation.This places a lower bound of >= 5.0*1011 s-1 on the rate of energy randomization.A discussion of this model in the context of other possible kinetic schemes as well as other photoactivated and chemically activated systems is presented.

Homolytic cleavage of the O-Cu(II) bond: XAFS and EPR spectroscopy evidence for one electron reduction of Cu(II) to Cu(i)

Yi, Hong,Zhang, Guanghui,Xin, Jie,Deng, Yi,Miller, Jeffrey T.,Kropf, Arthur J.,Bunel, Emilio E.,Qi, Xiaotian,Lan, Yu,Lee, Jyh-Fu,Lei, Aiwen

, p. 6914 - 6917 (2016)

The investigation into the active copper(i) catalysts from copper(ii) precursors has become a fundamental and important task in copper catalysis. In this work, we demonstrate that the tBuO- anion serves not only as a base but also as a mediator to promote the reduction of Cu(ii) to Cu(i) in copper catalysis. XAFS and EPR spectroscopy evidence the [Cu(OtBu)3]- ate complex as the key intermediate which undergoes homolytic-cleavage of the O-Cu(ii) bond generating [Cu(OtBu)2]- ate complex.

Enhanced catalytic performance of porphyrin cobalt(II) in the solvent-free oxidation of cycloalkanes (C5~C8) with molecular oxygen promoted by porphyrin zinc(II)

Shen, Hai-Min,Zhang, Long,Deng, Jin-Hui,Sun, Jing,She, Yuan-Bin

, (2019)

Dual-metalloporphyrins catalytic system based on T(p-Cl)PPCo and T(p-Cl)PPZn was presented to enhance the oxidation of cycloalkanes, especially for cyclohexane, the selectivity towards KA oil increasing from 90.7% to nearly 100.0%, meanwhile the conversion increasing from 3.42% to 4.29%. Enhancement on conversion and selectivity was realized simultaneously. In the dual-metalloporphyrins system, T(p-Cl)PPCo served the role to activate molecular oxygen and promote the decomposition of cyclohexyl hydroperoxide, and T(p-Cl)PPZn catalyzed the decomposition of cyclohexyl hydroperoxide to avoid unselective thermal decomposition. This protocol is also very applicable to other cycloalkanes and will provide a applicable strategy to enhance the oxidation of alkanes.

Bradley, Donald C.,Chudzynska, Halina,Hursthouse, Michael B.,Motevalli, Majid

, p. 1049 - 1060 (1991)

CHANGE IN THE REACTIVITY OF DI-tert-BUTYL PEROXIDE DURING HOMOLYSIS WITH AN INCREASE IN THE DEGREE OF CONVERSION AND PRESSURE

Zhulin, V. M.,Khueidzha, I.,Koreshkov, Yu. D.

, p. 643 - 649 (1992)

It was found that the differential reactivity (kd') of di-tert-butyl peroxide (DTBP) in a solution of 2-methoxy- (1) and 2-ethoxytetrahydropyran (2) at 130 deg C and pressures p = 20 and 1000 MPa is a periodic function of the degree of conversion, arbitrarily measured by the concentration of tert-butyl alcohol (TBA) formed.The function kd' = F() was calculated with the spline approximation (SA) of the experimental as a function of the reaction time τ, giving a continuous curve of d/dτ as a function of τ.The integral reactivity kd = G() calculated with the kinetic equation for a first-order reaction for decomposition of DTBP in 1, 2, 1+ C6H6 and 2 + C6H6 in three segments of τ in the range of p = 20-1000 MPa changes differently with an increase in the degree of conversion for different p.The volume activation effects (ΔVp) determined by SA of the experimental ln kd as a function of p were calculated for close degrees of conversion, = 0.1-0.14 M.The ΔVp as a function of p obtained were compared with the similarly processed published data on decomposition of DTBP in n-heptane and dicumyl peroxide (DCP) in different aromatic solvents.The results were attributed to the effect of the type of packing of the solvent molecules surrounding the reacting molecule on the reactivity of the peroxide and not to the effect of radical recombination in the primary cage. Keywords: di-tert-butyl peroxide, homolysis, high pressure, role of solvent.

Walling,Padwa

, p. 2845 (1962)

Characterization of co-metabolic biodegradation of methyl: Tert -butyl ether by a Acinetobacter sp. strain

Li, Shanshan,Wang, Dan,Du, Dan,Qian, Keke,Yan, Wei

, p. 38962 - 38972 (2019)

Co-metabolic bioremediation is a promising approach for the elimination of methyl tert-butyl ether (MTBE), which is a common pollutant found worldwide in ground water. In this paper, a bacterial strain able to co-metabolically degrade MTBE was isolated and named as Acinetobacter sp. SL3 based on 16S rRNA gene sequencing analysis. Strain SL3 could grow on n-alkanes (C5-C8) accompanied with the co-metabolic degradation of MTBE. The number of carbons present in the n-alkane substrate significantly influenced the degradation rate of MTBE and accumulation of tert-butyl alcohol (TBA), with n-octane resulting in a higher MTBE degradation rate (Vmax = 36.7 nmol min-1 mgprotein-1, Ks = 6.4 mmol L-1) and lower TBA accumulation rate. A degradation experiment in a fed-batch reactor revealed that the efficiency of MTBE degradation by Acinetobacter sp. strain SL3 did not show an obvious decrease after nine rounds of MTBE replenishment ranging from 0.1-0.5 mmol L-1. The results of this paper reveal the preferable properties of Acinetobacter sp. SL3 for the bioremediation of MTBE via co-metabolism and leads towards the development of new MTBE elimination technologies.

Partial Oxidation of Olefins: Conversion of Isobutene to tert-Butyl Alcohol on Oxygen-Covered Rh(111)

Xu, Xueping,Friend, C. M.

, p. 10753 - 10759 (1991)

The selective oxidation reactions of isobutene on oxygen-covered Rh(111) have been investigated by temperature-programmed reaction and X-ray photoelectron spectroscopies.Isobutene is selectively oxidized to tert-butyl alcohol by atomic oxygen on Rh(111) with coverages in the range of 0.3-0.5.Desorption of isobutene and combustion to carbon monoxide, carbon dioxide, and water are competing processes.One C-O, one C-H and one O-H bond are formed during the oxidation of isobutene to tert-butyl alcohol.No reversible C-H bond activation and, specifically, no allylic C-H bond breaking is induced in the isobutene that reacts to produce tert-butyl alcohol.We propose that oxygen directly adds to the 2-carbon of isobutene followed by C-H bond formation to afford tert-butoxide at ca. 250 K.The C-H bond breaking of tert-butoxide and the other hydrocarbon fragments is proposed to be the rate-limiting step for the evolution of tert-butyl alcohol, isobutene, and water at ca. 370 K.Nonselective dehydrogenation occurs at the clean Rh sites of the oxygen-covered surfaces at ca. 250 K and involves both methylenic and allylic C-H bond breaking to provide a source of hydrogen for tert-butoxide formation.The product yields and selectivity depend on the oxygen coverage, and a maximum tert-butyl alcohol yield is observed on Rh(111) with an oxygen coverage of ca. 0.4 monolayers.Intermediate oxygen coverages optimize the requirements for C-O addition, without dehydrogenation, and some dehydrogenation to produce a source of adsorbed hydrogen.Isobutene oxidation on Rh(111) is dramatically different from that on Ag or metal oxides, in particular, because the oxygen on Rh(111) does not serve as a Bronsted base.

Kinetics of a Hydrolysis Reaction in an Oil/Water Microemulsion System Near the Critical Point

Yang, Ya,Jin, Jing,Wang, Jinshou,Shi, Zhen,Zhang, Shenghui

, p. 702 - 711 (2016)

We have constructed the pseudoternary phase diagram of surfynol465?+?n-butanol?+?cyclohexane?+?H2O with km?=?2 (where km is the weight ratio of surfynol465 to n-butanol) by the water titration method. Electrical conductivity measurements were employed to investigate the microstructures of the single-phase region. In the oil/water microemulsion region, we have measured the hydrolysis reaction rate of 2-bromo-2-methylpropane near and far away from the critical point. It was found that the Arrhenius equation was valid for correlating experimental measurements far away from the critical point but a significant acceleration effect exists near the critical point, which is not consistent with thermodynamic interpretation of Griffiths and Wheeler.

Effect of Temperature on the Specific Heat of Activation for the Solvolysis of Tert-butyl Chloride and Tert-pentyl Chloride in Water

Adams, Paul A.,Sheppard, John G.

, p. 2114 - 2123 (1980)

Precise first-order rate constants for the solvolysis of tert-butyl and tert-pentyl chlorides have been determined in water at temperatures up to 50 deg C for butyl chloride and 41 deg C for pentyl chloride.The results have been compared with previously published data on the hydrolysis of the two chlorides at lower temperatures, and, on detailed analysis, the results have provided a reliable picture of the temperature variation of the specific heat of activation (ΔCp) for these hydrolyses.

Brook,Glazebrook

, (1961)

Effect of Fluorination of the meso-Phenyl Groups on Selective Tetraphenylporphyrinatometal(III)-catalysed Reactions of Isobutane with Molecular Oxygen

Ellis, Jr., Paul E.,Lyons, James E.

, p. 1189 - 1190 (1989)

A series of tetrakis(pentafluorophenyl)porphyrinatoiron(III) complexes are active catalysts for the selective low temperature hydroxylation of isobutane with molecular oxygen and provide thousands of of catalytic turnovers in the absence of any added co-reductants.

Solvent Ionizing Power. Comparisons of Solvolyses of 1-Adamantyl Chlorides, Bromides, Iodides and Tosylates in Protic Solvents

Bentley, William T.,Carter, Gillian E.,Roberts, Karl

, p. 5183 - 5189 (1984)

Solvolytic rate constants for 1-adamantyl iodide (1-AdI) in binary aqueous mixtures of ethanol, methanol, acetone, trifluoroethanol, and hexafluoroisopropyl alcohol and in acetic and formic acids are reported.Additional kinetic data for solvolyses of 1-adamantyl halides in 97percent w/w hexafluoroisopropyl alcohol/water were obtained by using a microconductivity cell (volume, ca. 0.4 mL).Kinetic data for iodine-catalyzed solvolyses of 1-AdI in methanol/water mixtures are also reported.A scale of solvent ionizing power for iodides (YI) is defined by log(k/k0)1-AdI=YI, where k is the rate constant for solvolysis of 1-AdI in any solvent at 25 deg C relative to 80percent v/v ethanol/water (k0).Correlations of YI and similarly defined scales for tosylates (YOTs) and bromides (YBr) with data for chlorides (YCl) show variations in slopes attributed to charge delocalization in the leaving group (slopes, Cl>Br>I>OTs); acidic solvents show significant deviations from the correlation lines.The effect of iodine catalysis increases as solvent ionizing power decreases, consistent with formation of the charge delocalized leaving group I3-.YI does not correlate satisfactorily with Kosower's Z values for aqueous and alcohol solvents, and the range of Z values is substantially greater in energy terms than the corresponding range of YI values.Our data provide qualified independent support for a recent proposal by Swain et al. that only two solvent properties correlate the major solvent effect on rates, equilibria and spectra.

Autocatalysis in oxidation reactions of verdazyl radicals with hydroperoxides

Buzulukov

, p. 2306 - 2308 (2010)

The reaction of 2,4,6-triphenyl- and 2,3,4,6-tetraphenylverdazyl with tert-butyl hydroperoxide in acetonitrile solution and acetonitrile-water mixture was studied. This reaction was shown to be autocatalytic owing to verdazylium hydroxide formation in the course of the reaction. The main kinetic parameters were determined for the catalytic and non-catalytic reactions. Pleiades Publishing, Ltd., 2010.

Ebert,Lucas

, p. 1230 (1934)

New evaluation scheme for two-dimensional isotope analysis to decipher biodegradation processes: Application to groundwater contamination by MTBE

Zwank, Luc,Berg, Michael,Elsner, Martin,Schmidt, Torsten C.,Schwarzenbach, Rene P.,Haderlein, Stefan B.

, p. 1018 - 1029 (2005)

Compound-specific analysis of stable carbon and hydrogen isotopes was used to assess the fate of the gasoline additive methyl tert-butyl ether (MTBE) and its major degradation product tert-butyl alcohol (TBA) in a groundwater plume at an industrial disposal site. We present a novel approach to evaluate two-dimensional compound-specific isotope data with the potential to identify reaction mechanisms and to quantify the extent of biodegradation at complex field sites. Due to the widespread contaminant plume, multiple MTBE sources, the presence of numerous other organic pollutants, and the complex biogeochemical and hydrological regime at the site, a traditional mass balance approach was not applicable. The isotopic composition of MTBE steadily changed from the source regions along the major contaminant plume (-26.4‰ to +40.0‰ (carbon); -73.1‰ to +60.3‰ (hydrogen)) indicating substantial biodegradation. Constant carbon isotopic signatures of TBA suggest the absence of TBA degradation at the site. Published carbon and hydrogen isotope fractionation data for biodegradation of MTBE under oxic and anoxic conditions, respectively, were examined and used to determine both the nature and the extent of in-situ biodegradation along the plume(s). The coupled evaluation of two-dimensional compound-specific isotope data explained both carbon and hydrogen fractionation data in a consistent way and indicate anaerobic biodegradation of MTBE along the entire plume. A novel scheme to reevaluate empiric isotopic enrichment factors (ε) in terms of theoretically based intrinsic carbon (12k/13k) and hydrogen ( 1k/2k) kinetic isotope effects (KIE) is presented. Carbon and hydrogen KIE values, calculated for different potential reaction mechanisms, imply that anaerobic biodegradation of MTBE follows a SN2-type reaction mechanism. Furthermore, our data suggest that additional removal process(es) such as evaporation contributed to the overall MTBE removal along the plume, a phenomenon that might be significant also for other field sites at tropic or subtropic climates with elevated groundwater temperatures (25°C).

Control of electrochemical and ferryloxy formation kinetics of cyt P450s in polyion films by heme iron spin state and secondary structure

Krishnan, Sadagopan,Abeykoon, Amila,Schenkman, John B.,Rusling, James F.

, p. 16215 - 16224 (2009)

Voltammetry of cytochrome P450 (cyt P450) enzymes in ultrathin films with polyions was related for the first time to electronic and secondary structure. Heterogeneous electron transfer (hET) rate constants for reduction of the cyt P450s depended on heme iron spin state, with low spin cyt P450cam giving a value 40-fold larger than high spin human cyt P450 1A2, with mixed spin human P450 cyt 2E1 at an intermediate value. Asymmetric reduction-oxidation peak separations with increasing scan rates were explained by simulations featuring faster oxidation than reduction. Results are consistent with a square scheme in which oxidized and reduced forms of cyt P450s each participate in rapid conformational equilibria. Rate constants for oxidation of ferric cyt P450s in films by t-butyl hydroperoxide to active ferryloxy cyt P450s from rotating disk voltammetry suggested a weaker dependence on spin state, but in the reverse order of the observed hET reduction rates. Oxidation and reduction rates of cyt P450s in the films are also likely to depend on protein secondary structure around the heme iron.

Efficient oxidation of cycloalkanes with simultaneously increased conversion and selectivity using O2 catalyzed by metalloporphyrins and boosted by Zn(AcO)2: A practical strategy to inhibit the formation of aliphatic diacids

Shen, Hai-Min,Wang, Xiong,Ning, Lei,Guo, A-Bing,Deng, Jin-Hui,She, Yuan-Bin

, (2020/11/20)

The direct sources of aliphatic acids in cycloalkanes oxidation were investigated, and a strategy to suppress the formation of aliphatic acids was adopted through enhancing the catalytic transformation of oxidation intermediates cycloalkyl hydroperoxides to cycloalkanols by Zn(II) and delaying the emergence of cycloalkanones. Benefitted from the delayed formation of cycloalkanones and suppressed non-selective thermal decomposition of cycloalkyl hydroperoxides, the conversion of cycloalkanes and selectivity towards cycloalkanols and cycloalkanones were increased simultaneously with satisfying tolerance to both of metalloporphyrins and substrates. For cyclohexane, the selectivity towards KA-oil was increased from 80.1% to 96.9% meanwhile the conversion was increased from 3.83 % to 6.53 %, a very competitive conversion level with higher selectivity compared with current industrial process. This protocol is not only a valuable strategy to overcome the problems of low conversion and low selectivity lying in front of current cyclohexane oxidation in industry, but also an important reference to other alkanes oxidation.

Selective Functionalization of Hydrocarbons Using a ppm Bioinspired Molecular Tweezer via Proton-Coupled Electron Transfer

Chen, Hongyu,Wang, Lingling,Xu, Sheng,Liu, Xiaohui,He, Qian,Song, Lijuan,Ji, Hongbing

, p. 6810 - 6815 (2021/06/28)

An expanded porphyrin-biscopper hexaphyrin was introduced as a bioinspired molecular tweezer to co-catalyze functionalization of C(sp3)-H bonds. Theoretical and experimental investigations suggested that the biscopper hexaphyrin served as a molecular tweezer to mimic the enzymatic orientation/proximity effect, efficiently activating the N-hydroxyphthalimide (NHPI) via light-free proton-coupled electron transfer (PCET), at an exceptionally low catalyst loading of 10 mol ppm. The resulting N-oxyl radical (PINO) was versatile for chemoselective C-H oxidation and amination of hydrocarbons.

Low-Level Quantification oftert-Butyl Nitrite in a Pharmaceutical Intermediate

Patel, Neha,Chokkalingam, Thambiraja,Das, Soumyajit,Saha, Subhrakanti,Jayaraman, Karthik,Bhutani, Hemant

supporting information, p. 2415 - 2424 (2021/11/01)

A sensitive, reliable, and reproducible headspace gas chromatography-flame ionization detection method was developed and validated to detect and quantify low levels oftert-butyl nitrite (TBN). TBN is a reagent commonly used by synthetic chemists for nitrogen insertion reactions and is also a potential mutagenic impurity due to a structurally alerting nitrite group. However, there is an inherent analytical challenge in the quantification of TBN due to its chemical instability in solution (e.g., degradation of TBN totert-butyl alcohol, TBA, in protic solvents). The proposed methodology is based on stabilizing TBN in solution by adding imidazole to a sample diluent before static headspace gas chromatographic analysis. The gas chromatography method utilizes a high-polarity poly(ethylene glycol) stationary phase that provides the resolution of TBN from an interference peak in the sample matrix and facilitates the attainment of the required sensitivity of the TBN peak. The limit of detection (LOD) and limit of quantitation (LOQ) of this method were established as 0.05 μg mL-1(0.05 ppm) and 0.15 μg mL-1(0.15 ppm), respectively. Method validation experiments indicated excellent analytical performance of the method with respect to specificity (resolution of ~2.2 from a matrix interference peak), linearity (range: 16.7-1000% of the working concentration), precision (relative standard deviation, RSD, of 1.0% forn= 6 at LOQ level), and recovery (94% at LOQ level). This is the first report of a practical strategy to stabilize TBN for its trace-level quantification.

PROCESS AND SYSTEM TO MAKE SUBSTITUTED LACTONES

-

Paragraph 0052-0053, (2021/02/05)

A process for oxidizing iso-butane with oxygen to produce t-butyl hydroperoxide and t-butyl alcohol; dehydrating at least a portion of the t-butyl alcohol to produce di-tert-butyl ether and isobutylene; epoxidizing at least a portion of the isobutylene with the t-butyl hydroperoxide to produce isobutylene oxide and t-butyl alcohol; and carbonylating at least a portion of the isobutylene oxide with carbon monoxide to produce pivalolactone.

Fast Addition of s-Block Organometallic Reagents to CO2-Derived Cyclic Carbonates at Room Temperature, Under Air, and in 2-Methyltetrahydrofuran

Elorriaga, David,de la Cruz-Martínez, Felipe,Rodríguez-álvarez, María Jesús,Lara-Sánchez, Agustín,Castro-Osma, José Antonio,García-álvarez, Joaquín

, p. 2084 - 2092 (2021/04/02)

Fast addition of highly polar organometallic reagents (RMgX/RLi) to cyclic carbonates (derived from CO2 as a sustainable C1 synthon) has been studied in 2-methyltetrahydrofuran as a green reaction medium or in the absence of external volatile organic solvents, at room temperature, and in the presence of air/moisture. These reaction conditions are generally forbidden with these highly reactive main-group organometallic compounds. The correct stoichiometry and nature of the polar organometallic alkylating or arylating reagent allows straightforward synthesis of: highly substituted tertiary alcohols, β-hydroxy esters, or symmetric ketones, working always under air and at room temperature. Finally, an unprecedented one-pot/two-step hybrid protocol is developed through combination of an Al-catalyzed cycloaddition of CO2 and propylene oxide with the concomitant fast addition of RLi reagents to the in situ and transiently formed cyclic carbonate, thus allowing indirect conversion of CO2 into the desired highly substituted tertiary alcohols without need for isolation or purification of any reaction intermediates.

Process route upstream and downstream products

Process route

1,1-dimethylethyl-1-phenylethyl peroxide
28047-94-1

1,1-dimethylethyl-1-phenylethyl peroxide

1-Phenylethanol
98-85-1,13323-81-4

1-Phenylethanol

benzaldehyde
100-52-7

benzaldehyde

acetophenone
98-86-2

acetophenone

acetone
67-64-1

acetone

<i>tert</i>-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
Conditions Yield
In chlorobenzene; at 129.2 ℃; Product distribution; Rate constant; also with styrene, dimethylaniline, and 2,6-di-tert-butyl-p-cresol (radical traps);
78.8%
3.12%
1.1%
26.2%
49.4%
t-butyl phenylperacetate
3377-89-7

t-butyl phenylperacetate

benzyl bromide
100-39-0

benzyl bromide

acetone
67-64-1

acetone

benzeneacetic acid methyl ester
101-41-7

benzeneacetic acid methyl ester

<i>tert</i>-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
Conditions Yield
With toluene-p-sulfonyl bromide; In benzene; at 70 ℃; for 40h; Further byproducts given;
139.7 mg
51.6 mg
20.5 mg
4.0 mg
t-butyl phenylperacetate
3377-89-7

t-butyl phenylperacetate

phenylacetic acid
103-82-2

phenylacetic acid

benzyl bromide
100-39-0

benzyl bromide

benzeneacetic acid methyl ester
101-41-7

benzeneacetic acid methyl ester

<i>tert</i>-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
Conditions Yield
With toluene-p-sulfonyl bromide; In benzene; at 70 ℃; for 40h; Further byproducts given;
51.6 mg
153.0 mg
4.0 mg
139.7 mg
tert-butyl N-(4-nitrophenyl)carbamate
18437-63-3

tert-butyl N-(4-nitrophenyl)carbamate

4-Nitrophenyl isocyanate
100-28-7

4-Nitrophenyl isocyanate

<i>tert</i>-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
Conditions Yield
In 2,2,4-trimethylpentane; at 25 ℃; Equilibrium constant;
<β-(tert-butyldioxy)phenethyl>chloromercury
28531-39-7

<β-(tert-butyldioxy)phenethyl>chloromercury

1-Phenylethanol
98-85-1,13323-81-4

1-Phenylethanol

(2-oxo-2-phenylethyl)mercury chloride
28531-58-0

(2-oxo-2-phenylethyl)mercury chloride

1,1'-(1,2-ethanediyl)bisbenzene
103-29-7

1,1'-(1,2-ethanediyl)bisbenzene

acetophenone
98-86-2

acetophenone

acetone
67-64-1

acetone

<i>tert</i>-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
Conditions Yield
In toluene; at 90 - 140 ℃; Kinetics; Rate constant; nonane as solvent was used as well. Influence of azobisisobutyronitrile and ionol was tested;
84%
12%
34%
17%
22%
27%
1-<4-(dimethylamino)phenyl>ethyl tert-butyl peroxide
83026-53-3

1-<4-(dimethylamino)phenyl>ethyl tert-butyl peroxide

1-[4-(N,N-dimethylamino)phenyl]ethanol
5338-94-3

1-[4-(N,N-dimethylamino)phenyl]ethanol

4-dimethylamino-benzaldehyde
100-10-7

4-dimethylamino-benzaldehyde

acetone
67-64-1

acetone

4'-dimethylaminoacetophenone
2124-31-4

4'-dimethylaminoacetophenone

<i>tert</i>-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
Conditions Yield
In chlorobenzene; at 129.2 ℃; Product distribution; Thermodynamic data; Rate constant; other temperatures; E(excit.), log A, ΔH(excit.), ΔS(excit.); with styrene addition;
15.2%
70.1%
45%
14%
14%
C<sub>12</sub>H<sub>18</sub>N<sub>4</sub>O<sub>3</sub>

C12H18N4O3

4-nitro-aniline
100-01-6,104810-17-5

4-nitro-aniline

<i>tert</i>-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
Conditions Yield
With acidic buffer; In acetonitrile; at 25 ℃; Rate constant; ionic strength 0.5 mol dm-3 (NaClO4);
1-(1-tert-Butylperoxy-1,2-dimethyl-propyl)-4-methoxy-benzene
186594-74-1

1-(1-tert-Butylperoxy-1,2-dimethyl-propyl)-4-methoxy-benzene

propane
74-98-6

propane

acetone
67-64-1

acetone

1-(4-methoxyphenyl)ethanone
100-06-1

1-(4-methoxyphenyl)ethanone

2,2,3-Trimethyl-3-(4-methoxyphenyl)-oxiran

2,2,3-Trimethyl-3-(4-methoxyphenyl)-oxiran

<i>tert</i>-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
Conditions Yield
With Isopropylbenzene; at 120 ℃; Rate constant; Product distribution; Thermodynamic data; var. of solvent, temp., ΔH(excit.), ΔS(excit.);
90.2 mmol
5.7 mmol
14.5 mmol
82.9 mmol
57 mmol
39 mmol
1-(1-tert-Butylperoxy-1,2-dimethyl-propyl)-4-methoxy-benzene
186594-74-1

1-(1-tert-Butylperoxy-1,2-dimethyl-propyl)-4-methoxy-benzene

acetone
67-64-1

acetone

1-(4-methoxyphenyl)ethanone
100-06-1

1-(4-methoxyphenyl)ethanone

2,2,3-Trimethyl-3-(4-methoxyphenyl)-oxiran

2,2,3-Trimethyl-3-(4-methoxyphenyl)-oxiran

3-tert-Butylperoxy-3-(4-methoxy-phenyl)-2-methyl-but-2-yl-hydroperoxide

3-tert-Butylperoxy-3-(4-methoxy-phenyl)-2-methyl-but-2-yl-hydroperoxide

<i>tert</i>-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
Conditions Yield
With Isopropylbenzene; 2,2'-azobis(isobutyronitrile); oxygen; In chlorobenzene; at 80 ℃; under 759.8 Torr; Product distribution; Kinetics;
water
7732-18-5

water

tert-Butyl iodide
558-17-8

tert-Butyl iodide

hydrogen iodide
10034-85-2

hydrogen iodide

<i>tert</i>-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
Conditions Yield

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