2-Propan-1,1,1,3,3,3-d6-ol-d, 2-(methyl-d3)-

Base Information

• Chemical Name: 2-Propan-1,1,1,3,3,3-d6-ol-d, 2-(methyl-d3)-
• CAS No.: 53001-22-2
• Molecular Formula: C4D10O
• Molecular Weight: 84.0434
• European Community (EC) Number: 258-288-0
• DSSTox Substance ID: DTXSID60967483
• Nikkaji Number: J354.444C
• Wikidata: Q82950076
• Mol file: 53001-22-2.mol

Synonyms:tert-Butanol-d10;53001-22-2;2-Propan-1,1,1,3,3,3-d6-ol-d, 2-(methyl-d3)-;(2H10)-2-Methylpropan-2-ol;TERT-BUTANOL-D10 -D;1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane;EINECS 258-288-0;2-Methyl-2-propanol-d10;t-butanol-d10;DTXSID60967483;tert-Butanol-d10, 99 atom % D;CS-O-11464;D98478;2-(~2~H_3_)Methyl(~2~H_6_)propan-2-(~2~H)ol;tert-Butanol-d10, reagent grade, >=99 atom % D, >=99% (CP)

Chemical Property of 2-Propan-1,1,1,3,3,3-d6-ol-d, 2-(methyl-d3)-

Chemical Property:

• Vapor Pressure: 46mmHg at 25°C
• Refractive Index: n20/D 1.3835(lit.)
• Boiling Point: 84.6 °C at 760 mmHg
• Flash Point: 11.7 °C
• PSA: 20.23000
• Density: 0.913 g/cm³
• LogP: 0.77720
• Storage Temp.: Flammables area
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 84.135932398
• Heavy Atom Count: 5
• Complexity: 25.1

Purity/Quality:

99% ^*data from raw suppliers

tert-ButylAlcohol-d10 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn; F
• Hazard Codes: F,Xn
• Statements: 11-20-36/37
• Safety Statements: 9-16-46

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)O
• Isomeric SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O[2H]
• Uses: TERT-BUTANOL-D10 is used as an internal standard for the quantification of Tert-butanol by GC- or LC-mass spectrometry tert-Butanol-d10 may be used in the synthesis of cyanoacetic acid-tert-butylester-d9 and tert-butoxide-d9 (BuOK-d9).

Technology Process of 2-Propan-1,1,1,3,3,3-d6-ol-d, 2-(methyl-d3)-

There total 2 articles about 2-Propan-1,1,1,3,3,3-d6-ol-d, 2-(methyl-d3)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 82.0%

[(2)H6]acetone (666-52-4) + methyl-d3-magnesium iodide (41251-37-0) → tert-butanol-d10 (53001-22-2)

Guidance literature:

With manganese(ll) chloride; In tetrahydrofuran; at -10 ℃; Temperature; Reagent/catalyst;

Reference yield:

→ tert-butanol-d10 (53001-22-2)

Guidance literature:

Aceton-d6, CD3MgI;

DOI:10.1016/S0040-4020(01)93527-6

Reference yield: 83.0%

para-tert-butylphenol (98-54-4) + tert-butanol-d10 (53001-22-2) → 4-(tert-butyl)-2-(2-(methyl-d3)propan-2-yl-1,1,1,3,3,3-d6)phen-6-d-ol

Guidance literature:

With sulfuric acid-d2; In dichloromethane; at 20 ℃; for 15h;

upstream raw materials:

[⁽²⁾H₆]acetone

methyl-d3-magnesium iodide

Downstream raw materials:

isobutene-d8

tert-butyl chloride-d9

2-methyl-2-propyl-d9 phenyl sulfide

(2,4,6-trimethyl-phenyl)-carbamic acid tert-butyl ester

Refernces

• 1、 Fujisaki, Noboru,Ruf, Amanz,Gaeumann, Tino. "Kinetic Isotope Effects for Hydrogen Abstraction from a Series of Cycloalkanes and Branched Alkanes by Hydrogen Atoms in the Gaseous Phase". . p. 1605 - 1610. Retrieved 2007/10/02.