2-Propanol-1,1,1,3,3,3-d6

Base Information

• Chemical Name: 2-Propanol-1,1,1,3,3,3-d6
• CAS No.: 3976-29-2
• Molecular Formula: C3H2 D6 O
• Molecular Weight: 66.0483
• European Community (EC) Number: 686-151-9
• DSSTox Substance ID: DTXSID90480716
• Nikkaji Number: J46.393K
• Wikidata: Q63409267
• Mol file: 3976-29-2.mol

Synonyms:2-Propanol-1,1,1,3,3,3-d6;3976-29-2;1,1,1,3,3,3-hexadeuteriopropan-2-ol;iso-Propyl-1,1,1,3,3,3-d6 Alcohol;Isopropanol-1,1,1,3,3,3-d6;ISOPROPYL ALCOHOL(1,1,1,3,3,3-D6);DTXSID90480716;2-propane-1,1,1,3,3,3-d6-ol;Propan-1,1,1,3,3,3-d6-2-ol;D99305;A935651;2-Propanol-1,1,1,3,3,3-d6, 99 atom % D;Q63409267

Chemical Property of 2-Propanol-1,1,1,3,3,3-d6

Chemical Property:

• Melting Point: −90 °C(lit.)
• Refractive Index: n20/D 1.374(lit.)
• Boiling Point: 82 °C(lit.)
• Flash Point: 60 °F
• Density: 0.86 g/mL at 25 °C(lit.)
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 66.095175350
• Heavy Atom Count: 4
• Complexity: 10.8

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Propanol-1,1,1,3,3,3-d6 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xi
• Statements: 11-67-36
• Safety Statements: 7-16-26-24/25

MSDS Files:

Useful:

• Canonical SMILES: CC(C)O
• Isomeric SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])O
• Uses: 2-Propanol-1,1,1,3,3,3-d6 is useful in the synthesis of complex deuterated compounds.

Technology Process of 2-Propanol-1,1,1,3,3,3-d6

There total 2 articles about 2-Propanol-1,1,1,3,3,3-d6 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:

[(2)H6]acetone (666-52-4) + isopropyl alcohol (67-63-0,8013-70-5) → <1,1,1,3,3,3-D(6)>-Propan-2-ol (3976-29-2) + 2-Propanol-2-d (3972-26-7) + Isopropanol-d1 (3979-51-9)

Guidance literature:

nickel; for 1h; under 760 Torr; Product distribution; Heating; 5h;

DOI:10.1246/bcsj.64.628

Reference yield:

[(2)H6]acetone (666-52-4) + 1-Phenylethanol (98-85-1,13323-81-4) → <1,1,1,3,3,3-D(6)>-Propan-2-ol (3976-29-2) + acetophenone (98-86-2)

Guidance literature:

With trimethylamine-N-oxide; C₁₈H₂₆O₄RuSi₂; In water; for 18h; Reflux;

DOI:10.1016/j.tetlet.2010.08.004

Reference yield: 87.0%

<1,1,1,3,3,3-D(6)>-Propan-2-ol (3976-29-2) → 1,1,1,3,3,3-hexadeuterio-2-bromopropane (52809-76-4)

Guidance literature:

With hydrogen bromide; Heating;

upstream raw materials:

[⁽²⁾H₆]acetone

isopropyl alcohol

1-Phenylethanol

Downstream raw materials:

2-chloro[1,1,1,3,3,3-2H₆]propane

1,1,1,3,3,3-hexadeuterio-2-bromopropane

[⁽²⁾H₆]acetone

d⁽³⁾-acetic acid

Refernces

• 1、 Yamashita, Masaru,Dai, Feng-Yuen,Suzuki, Minoru,Saito, Yasukazu. "Mechanism of 2-Propanol Dehydrogenation with Suspended Nickel Fine-Particle Catalyst". . p. 628 - 634. Retrieved 2007/10/02.