tert-Butanol-d9

Base Information

• Chemical Name: tert-Butanol-d9
• CAS No.: 25725-11-5
• Molecular Formula: C4HD9O
• Molecular Weight: 83.0513
• European Community (EC) Number: 686-098-1
• DSSTox Substance ID: DTXSID50514389
• Nikkaji Number: J1.902.003G
• Wikidata: Q82374698
• Mol file: 25725-11-5.mol

Synonyms:25725-11-5;tert-Butanol-d9;2-Methyl-2-propan-d9-ol;1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-ol;DTXSID50514389;tert-Butan-d9-ol, 98 atom % D;MFCD00145361;2-(~2~H_3_)Methyl(~2~H_6_)propan-2-ol;1, 1, 1, 3, 3, 3-hexadeuterio-2-(trideuteriomethyl)propan-2-ol

Chemical Property of tert-Butanol-d9

Chemical Property:

• Melting Point: 23-26 °C(lit.)
• Boiling Point: 83 °C(lit.)
• Flash Point: 11 °C
• PSA: 20.23000
• Density: 0.868 g/mL at 25 °C
• LogP: 0.77720
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 83.129655652
• Heavy Atom Count: 5
• Complexity: 25.1

Purity/Quality:

99%, ^*data from raw suppliers

tert-Butyl-d9alcohol ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)O
• Isomeric SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O
• Uses: tert-Butyl-d9 Alcohol (CAS# 25725-11-5) is a useful isotopically labeled research compound.

Technology Process of tert-Butanol-d9

There total 1 articles about tert-Butanol-d9 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: 33.99%

[(2)H6]acetone (666-52-4) + methyl-d3-magnesium iodide (41251-37-0) → [D9]-tert-butyl alcohol (25725-11-5)

Guidance literature:

In diethyl ether; at -10 - 20 ℃; for 2h; Reflux; Inert atmosphere;

Reference yield: 83.0%

para-tert-butylphenol (98-54-4) + [D9]-tert-butyl alcohol (25725-11-5) → 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;

Reference yield: 70.0%

[D9]-tert-butyl alcohol (25725-11-5) → tert-Butyl-d9 Bromide (42310-83-8)

Guidance literature:

With sulfuric acid; hydrogen bromide; at 0 ℃; for 0.25h;

DOI:10.1002/mrc.1260260513

upstream raw materials:

[⁽²⁾H₆]acetone

methyl-d3-magnesium iodide

Downstream raw materials:

tert-Butyl-d9 Bromide

1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-amine

tert-butylbenzene-d9

tert-butyl chloride-d9