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  • 99-71-8 Structure
  • Basic information

    1. Product Name: 4-(2-Butyl)phenol
    2. Synonyms: 4-SEC-BUTYLPHENOL;PSBP;P-SEC-BUTYLPHENOL;P-(1-METHYLPROPYL)PHENOL;PARA-SEC-BUTYLPHENOL;(±)-4-(1-Methylpropyl)phenol;1-Hydroxy-4-sec-butylbenzene;4-(1-methylpropyl)-pheno
    3. CAS NO:99-71-8
    4. Molecular Formula: C10H14O
    5. Molecular Weight: 150.22
    6. EINECS: 202-781-5
    7. Product Categories: Organic Building Blocks;Oxygen Compounds;Phenols
    8. Mol File: 99-71-8.mol
  • Chemical Properties

    1. Melting Point: 46-59 °C(lit.)
    2. Boiling Point: 135-136 °C25 mm Hg(lit.)
    3. Flash Point: 240 °F
    4. Appearance: /
    5. Density: 0.9860
    6. Vapor Pressure: 0.0237mmHg at 25°C
    7. Refractive Index: 1.5182
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. PKA: 10.11±0.26(Predicted)
    11. Water Solubility: 0.96g/L(25 oC)
    12. CAS DataBase Reference: 4-(2-Butyl)phenol(CAS DataBase Reference)
    13. NIST Chemistry Reference: 4-(2-Butyl)phenol(99-71-8)
    14. EPA Substance Registry System: 4-(2-Butyl)phenol(99-71-8)
  • Safety Data

    1. Hazard Codes: C
    2. Statements: 34
    3. Safety Statements: 26-27-28-36/37/39-45
    4. RIDADR: UN 2430 8/PG 2
    5. WGK Germany: 2
    6. RTECS: SJ8924000
    7. HazardClass: 8
    8. PackingGroup: III
    9. Hazardous Substances Data: 99-71-8(Hazardous Substances Data)

99-71-8 Usage

Uses

Phenolic Resins, Epoxy Resins

Safety Profile

Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. Combustible when exposed to heat or flame. When heated to decomposition it emits toxic fumes. To fight fire, use foam, CO2, dry chemical. Incompatible with oxidizing materials. See also PHENOL and other butyl phenols.

Check Digit Verification of cas no

The CAS Registry Mumber 99-71-8 includes 5 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 2 digits, 9 and 9 respectively; the second part has 2 digits, 7 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 99-71:
(4*9)+(3*9)+(2*7)+(1*1)=78
78 % 10 = 8
So 99-71-8 is a valid CAS Registry Number.
InChI:InChI=1/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3

99-71-8SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-sec-Butylphenol

1.2 Other means of identification

Product number -
Other names Phenol, 4-(1-methylpropyl)-

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Intermediates
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:99-71-8 SDS

99-71-8Relevant articles and documents

Catalytic protodeboronation of pinacol boronic esters: Formal anti-Markovnikov hydromethylation of alkenes

Clausen, Florian,Kischkewitz, Marvin,Bergander, Klaus,Studer, Armido

, p. 6210 - 6214 (2019/06/27)

Pinacol boronic esters are highly valuable building blocks in organic synthesis. In contrast to the many protocols available on the functionalizing deboronation of alkyl boronic esters, protodeboronation is not well developed. Herein we report catalytic protodeboronation of 1°, 2° and 3° alkyl boronic esters utilizing a radical approach. Paired with a Matteson-CH2-homologation, our protocol allows for formal anti-Markovnikov alkene hydromethylation, a valuable but unknown transformation. The hydromethylation sequence was applied to methoxy protected (-)-Δ8-THC and cholesterol. The protodeboronation was further used in the formal total synthesis of δ-(R)-coniceine and indolizidine 209B.

Enantiospecific sp2–sp3 Coupling of ortho- and para-Phenols with Secondary and Tertiary Boronic Esters

Wilson, Claire M.,Ganesh, Venkataraman,Noble, Adam,Aggarwal, Varinder K.

supporting information, p. 16318 - 16322 (2017/12/04)

The coupling of ortho- and para-phenols with secondary and tertiary boronic esters has been explored. In the case of para-substituted phenols, after reaction of a dilithio phenolate species with a boronic ester, treatment with Ph3BiF2 or Martin's sulfurane gave the coupled product with complete enantiospecificity. The methodology was applied to the synthesis of the broad spectrum antibacterial natural product (?)-4-(1,5-dimethylhex-4-enyl)-2-methyl phenol. For ortho-substituted phenols, initial incorporation of a benzotriazole on the phenol oxygen atom was required. Subsequent ortho-lithiation and borylation gave the coupled product, again with complete stereospecificity.

Synthesis and catalytic activity of monobridged bis(cyclopentadienyl)rhenium carbonyl complexes

Li, Zhen,Ma, Zhi-Hong,Wang, Hong,Han, Zhan-Gang,Zheng, Xue-Zhong,Lin, Jin

, p. 647 - 653 (2016/07/29)

Thermal treatment of three monobridged biscyclopentadienes (C5H5)R(C5H5) [R?=?C(CH3)2 (1), C(CH2)5 (2), Si(CH3)2 (3)] with Re2(CO)10 in refluxing mesitylene gave the corresponding complexes [(η5-C5H4)2R][Re(CO)3]2 [R?=?C(CH3)2 (4), C(C5H10) (5), Si(CH3)2 (6)], which were separated by chromatography, and characterized by elemental analysis, IR, and 1H NMR spectroscopy. The molecular structures of complexes 5 and 6 were characterized by X-ray crystal diffraction analysis and show that both are monobridged bis(cyclopentadienyl)rhenium carbonyl complexes in which the molecule consists of two [(η5-C5H4)Re(CO)3] moieties linked by a single bridge, in which each of the two Re(CO)3 units is coordinated to the cyclopentadienyl ring in an η5 mode. All three of these monobridged bis(cyclopentadienyl)rhenium carbonyl complexes have good catalytic activities in Friedel–Crafts alkylation reactions.

Clay entrapped Cu(OH)x as an efficient heterogeneous catalyst for ipso-hydroxylation of arylboronic acids

Dar, Bashir Ahmad,Bhatti, Prince,Singh,Lazar, Anish,Sharma, Parduman R.,Sharma, Meena,Singh, Baldev

, p. 60 - 67 (2013/08/23)

A remarkably active, selective and stable montmorilonite-KSF entrapped Cu(OH)x catalyst, has been prepared for the ipso-hydroxylation of arylboronic acids under ambient conditions without requirement of any ligand or base. This catalyst shows excellent reusability without leaching and any significant loss in catalytic activity. The catalyst was characterized using, XRD, SEM, TPR, IR, XPS and BET surface area measurement techniques.

Nickel-catalyzed Negishi cross-coupling reactions of secondary alkylzinc halides and aryl iodides

Joshi-Pangu, Amruta,Ganesh, Madhu,Biscoe, Mark R.

supporting information; experimental part, p. 1218 - 1221 (2011/04/27)

A general Ni-catalyzed process for the cross-coupling of secondary alkylzinc halides and aryl/heteroaryl iodides has been developed. This is the first process to overcome the isomerization and β-hydride elimination problems that are associated with the use of secondary nucleophiles, and that have limited the analogous Pd-catalyzed systems. The impact of salt additives was also investigated. It was found that the presence of LiBF4 dramatically improves both isomeric retention and yield for challenging substrates.(Figure Presented)

O-alkylation of phenolic compounds via rare earth orthophosphate catalysts

-

, (2008/06/13)

Carbocyclic/aliphatic ethers, for example anisole, quaicol, guaethol, p-methoxyphenol and ethylene dioxybenzene, are selectively prepared, in good yield, by reacting a phenolic compound, for example a phenol, hydroquinone, pyrocatechin, naphthol, or the like, with an alcohol, for example methanol, ethanol, isopropanol, ethylene glycol, etc., in gaseous phase, in the presence of a catalytically effective amount of a trivalent rare earth metal orthophosphate, for example a lanthanum, cerium or samarium orthophosphate, optionally doped with an alkali or alkaline earth metal, preferably cesium.

Metal cation-exchanged montmorillonite (Mn+-mont)-catalysed aromatic alkylation with aldehydes and ketones

Tateiwa, Jun-Ichi,Hayama, Ei,Nishimura, Takahiro,Uemura, Sakae

, p. 1923 - 1928 (2007/10/03)

The alkylation of aromatic compounds with aldehydes and ketones in the presence of a variety of metal cation-exchanged montmorillonites (Mn+-mont; Mn+ = Zr4+, Al3+, Fe3+, Zn2+, H+, Na+) has been investigated. Al3+- and Zr4+-Monts are revealed to be effective as catalysts, while no reaction takes place with Na+-mont. Al3+-Mont-catalysed alkylation of phenol with several aldehydes produces mainly or almost solely the corresponding gem-bis(hydroxyphenyl)alkanes (bisphenols) in good yields, while that with several ketones affords selectively the corresponding alkylphenols in moderate to good yields. The alkylation always occurs at the carbonyl carbon without any skeletal rearrangement and the kind of products depends much on the steric hindrance of an electrophilic intermediary carbocation. The alkylation of anisole, veratrole and p-cresol proceeds well, while that of toluene, benzene, chlorobenzene and nitrobenzene scarcely occurs.

Rearrangement Alkyl Phenyl Ethers to Alkylphenols in the Presence of Cation-exchanged Montmorillonite (Mn+-Mont)

Tateiwa, Jun-ichi,Nishimura, Takahiro,Horiuchi, Hiroki,Uemura, Sakae

, p. 3367 - 3372 (2007/10/02)

The rearrangement of alkyl phenyl ethers such as 4-phenoxybutan-2-one 1, 1-phenoxybutane 2a, 2-phenoxybutane 2b, 2-methyl-2-phenoxypropane 2c and phenoxycyclohexane 2d have been investigated in the presence of cation-exchanged montmorilonite (Mn+-mont; Mn+ = Zr4+, Al3+, Fe3+ and Zn2+).The ether 1 rearranged to 4-(4-hydroxyphenyl)butan-2-one 3 (raspberry ketone), the odour source of rasprerry, in 16-34percent GLC yield, where Zn2+-mont was the most effective catalyst.Similarly, other ethers 2a-d rearranged to the corresponding alkylphenols in up to 75percent isolated yield with good product selectivity, Al3+-mont being the catalyst of choice.Al3+-Mont was regenerated and resulted in the rearrangement of 2b, 2c and 2d.

Equilibria for the isomerization of (secondary-alkyl)phenols and cyclohexylphenols

Nesterova, T. N.,Pimerzin, A. A.,Rozhnov, A. M.,Karlina, T. N.

, p. 385 - 396 (2007/10/02)

Equilibria of a series of isomerizations and trans-alkylations of alkylphenols have been investigated in the liquid phase over a wide range of temperatures.Equilibria of isomerizations connected with the displacement of a substituent on a benzene nucleus were studied for secondary-butyl, -amyl, -hexyl, and cyclohexyl-phenols, and di-(secondary-butyl)phenols.Equilibria of positional isomerization connected with the displacement of an oxyphenyl radical in an alkyl chain were investigated for oxyphenyl-pentanes, -hexanes, -octanes, and -decanes.Trans-alkylation was investigated for di- and tri-(secondary-butyl)phenols.Values of ΔrH0m and ΔrS0m were found for all investigated reactions.An analysis was made of the thermodynamic quantities for the reactions.Enthalpies of formation of isopropylphenols (IPP) in the gaseous state were calculated.The values of ΔfH0m/(kJ * mol-1) were found at 298.15 K: o-IPP, -(175.3 +/- 2.4); p-IPP, -(175.3 +/- 2.4); m-IPP, -(175.3 +/-2.4); 2,4-di-IPP, -(254.1 +/- 2.8); 2,5-di-IPP, -(254.1 +/- 2.8); 2,6-di-IPP, -(254.1 +/- 2.8); 3,5-di-IPP, -(254.1 +/- 2.8); 2,4,6-tri-IPP, -(333.0 +/- 3.1).

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