53853-65-9

Usage

Uses

Used in Research Applications:
TERT-BUTANOL-1,1,1,3,3,3-D6 is used as an isotopically labeled compound for various research purposes, such as studying the effects of deuterium substitution on chemical reactions, reaction mechanisms, and the behavior of molecules in different environments. The deuterium labeling allows researchers to track the compound's movement and interactions more accurately, providing valuable insights into the underlying processes.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, TERT-BUTANOL-1,1,1,3,3,3-D6 is used as a research tool for the development of new drugs and the study of drug metabolism. The isotopic labeling can help researchers understand the metabolic pathways and potential side effects of drugs, as well as identify potential drug-drug interactions.
Used in Chemical Industry:
In the chemical industry, TERT-BUTANOL-1,1,1,3,3,3-D6 is used as a reference material for the calibration of analytical instruments and the development of new methods for the detection and quantification of deuterated compounds. Its unique isotopic properties make it an ideal candidate for these applications, contributing to the advancement of analytical chemistry techniques.
Used in Environmental Science:
In environmental science, TERT-BUTANOL-1,1,1,3,3,3-D6 can be used as a tracer compound to study the fate and transport of pollutants in the environment. The deuterium labeling allows for the differentiation between naturally occurring and anthropogenic sources of the compound, providing valuable information on the environmental impact of human activities.
Used in Material Science:
In material science, TERT-BUTANOL-1,1,1,3,3,3-D6 can be employed as a component in the synthesis of deuterated materials with unique properties, such as altered chemical reactivity or improved stability. The incorporation of deuterium into materials can lead to novel applications in various fields, including energy production, catalysis, and advanced materials development.

Upstream product

• 666-52-4 [⁽²⁾H₆]acetone 
• 74-88-4 methyl iodide 
• 75-16-1 methylmagnesium bromide 
• 917-64-6 methyl magnesium iodide 

Downstream Products

• 56273-17-7 (2,2,2-trideuterio-1-methyl-1-trideuteriomethyl-ethyl)-benzene 
• 676-49-3 Monodeuteromethan 
• 676-80-2 methane-d3 
• 558-20-3 methane 

Relevant academic research and scientific papers

Kinetics and mechanism of dealkylation of coordinated isocyanide in Fe(PMe3)2(t-BuNC)3

The zerovalent iron complex Fe(PMe3)2(t-BuNC) 3 undergoes thermal cleavage of the C-N bond to give Fe(PMe 3)2(t-BuNC)2(H)(CN) and isobutylene. The reaction follows first order kinetics, and addition of the hydrogen-atom donor 1,4-cyclohexadiene leads to the preferential formation of isobutane rather than isobutylene. Mechanistic studies are consistent with a rate determining homolysis of the C-N bond, giving rise to feri-butyl radicals.

Diphenylamino pyrimidine compound for inhibiting kinase activity

The invention provides a diphenylamino pyrimidine compound for inhibiting the kinase activity, and particularly provides a medicinal composition of a substituted diphenylamino pyrimidine compound andapplication thereof. The compound is a compound as shown in a formula (I) in the specification, or pharmaceutically acceptable salt, prodrug, hydrate thereof or solvent compound, crystal form, N-oxideand various diastereomers thereof. The compound can be used for treating diseases which can be treated with JAK2 kinase inhibitors.

A stable isotope labeled β receptor agonist synthetic method of compound

The invention relates to a synthesis method of a stable isotope-labeled beta receptor agonist type compound. The synthesis method comprises the following steps: (1) by taking stable isotope-labeled methanol as a raw material, reacting with acetone or stable isotope-labeled acetone, and ammonifying to obtain stable isotope-labeled tert-butylamine; and (2) by taking a bromoketone type compound as a precursor of the beta receptor agonist type compound, reacting with stable isotope-labeled tert-butylamine to prepare the stable isotope-labeled beta receptor agonist type compound. Compared with the prior art, the method for preparing the stable isotope-labeled beta receptor agonist, provided by the invention, is simple, safe and reliable, the chemical purity of the product after separation and purification is above 99.0%, the isotopic abundance is above 98.0% atom, and the product can fully meet the requirements of residual detection in the field of food safety.

Deuterium isotope studies of the dehydration alcohols by reaction with triphenylphosphine-tetrachloromethane

The reactions of 2-butanol, 2-butanol-2d1, erythro-2-butanol-3d1 (EB), 2-methyl-2-propranol (2M2P), and 1,1,1,3,3,3-hexadeuterio-2-methyl-2-propranol (HDMP), respectively, with CCL4, and Ph3P in a polar or non-polar solvent in the temperature range of 36-85°C was studied. For 2-butanol the fraction of dehydration products increased with temperature; the opposite temperature effect was observed for (2M2P). Dehydration was the dominant pathway for (2M2P) (85-95%) but substitution (of OH by Cl) was dominant for 2-butanol (75-95%). Deuterium retention in the butenes from the conversion of (EB) indicated that 98% or more of the dehydration followed an anti-elimination pathway, and there was a preference for Saytzeff elimination. An isotope effect for deuterium elimination (K(H)/k(D)) for the alkene-forming step for (EB) and (HDMP) was about 2.0, and neither temperature nor solvent polarity appeared to have an effect on (k(H)/k(D)) in the range investigated. Surprisingly, there was an isotope effect for the relative rate of the formation of alkyl halide from (EB) but not from (HDMP).

A Stepwise Mechanism for Gas-Phase Unimolecular Ion Decompositions. Isotope Effects in the Fragmentation of tert-Butoxide Anion

Infrared multiple photon (IRMP) photochemical activation of gas-phase ions trapped in an cyclotron resonance (ICR) spectrometer has been used to the mechanism of a gas-phase negative ion unimolecular decomposition.Upon irradiation with a CO2 laser (both high-power pulsed and low-power continous wave (CW)), tert-butoxide anion, trapped in a pulsed ICR spectrometer, decomposes to yield acetone enolate anion and methane.The mechanism of this formal 1,2-elimination reaction was probed by measuring hydrogen isotope effects (both primary and secondary) in the IR laser photolysis of 2-methyl-2-propoxide-1,1,1-d3 (1) and 2-methyl-2-propoxide-1,1,1,3,3,3-d6 (2) anions.Unusually large secondary isotope effects (pulsed laser, 1.9 for 1 and 1.7 for 2; cw laser, 8 for 1) and small primary isotope effects (pulsed laser, 1.6 for 1 and 2; cw laser, 2.0 for 1) were observed.These isotope effects, particularly the large difference in energy dependence of the primary and secondary effects, are consistent only with a stepwise mechanism involving initial bond cleavage to an intermediate ion-molecule complex followed by a hydrogen transfer within the intermediate complex.The observed secondary isotope effects have been modelled by using statistical reaction rate (RRKM) theory.The implications of this study for several previously reported unimolecular ion decompositions are also discussed.

Elimination of Molecular Hydrogen and Methane from Collision-Activated Alkoxide Negative Ions in the Gas Phase. An ab initio and Isotope Effect Study

Ab initio calculations indicate that the collisional induced losses of molecular hydrogen from the ethoxide negative ion and methane from the t-butoxide negative ion to be stepwise processes in which the key intermediates are -...MeCHO> and -...Me2CO> respectively.Deuterium kinetic isotope effects observed for these and other alkoxide negative ions are in accord with the operation of a stepwise reaction.

Structures of Organic Cations in the Gas Phase. Neutral Products from Fluoride Abstraction Examined by NMR

Structures of 2-fluoroisopropyl cation (1) and 2-propenyl cation (2) in the gas phase have been examined by quenching via ion-molecule reactions and examination of the neutral products by NMR.Both ions are produced by 70-eV electron bombardment of tert-butyl fluoride, and both react with the parent neutral to yield tert-butyl cation.The ion-molecule reaction of 1 yields 2,2-difluoropropane as >90percent of the neutral product.The ion-molecule reaction of 2 yields 2-fluoropropene, as confirmed by preparing 2 from an other source and examining the product from its reaction with tert-butyl-d6 fluoride (3).Allyl fluoride is not detected among the the reaction products.Since this product is observed when allyl bromide is bombarded with 70-eV electrons in the presence of tert-butyl fluoride, its absence in electron bombardment of tert-butyl fluoride alone implies that 2 is the only C3H5+ ion produced and that it does not rearrange to the allyl cation under the reaction conditions.The deuterated neutral products from electron impact on 3 alone or in the presence of diethyl ether indicate that 1 does not scramle its hydrogens, even when it contains enough internal energy to expel HF to form 2.The use of deuterium isotope shifts in 19F NMR to study the position and extent of label in neutral products is exemplified as a new tool for probing structures of gaseous cations.

Secondary Hydrogen Isotope Effect in the Unimolecular Decomposition of 2-Methylpropane Radical Cations

The intensities of the mass spectral metastable peaks for loss of methane from 2-methylpropane-1,1,1,3,3,3-d6 reveal a strong secondary hydrogen isotope effect, in that the rate of loss of CH3D is approximately an order of magnitude greater than the rate of loss of CD3H, which in turn is several times greater than the rate of loss of CD4.This isotope effect is interpreted in terms of a nonclassical transition state involving a three-center bond.This nonclassical structure is analogous to the transition state containing a three-center two-electron bond, belived to be involved in the reaction of 2-methylpropane with superacids.Photoionization appearance energies, determined for the molecular and fragment ions from 2-methylpropane, 2-methylpropane-2-d1, and 2-methylpropane-1,1,1,3,3,3-d6, and detailed rate calculations provide support for the nonclassical structure.