Diacetone alcohol-d12

Base Information

• Chemical Name: Diacetone alcohol-d12
• CAS No.: 114253-85-9
• Molecular Formula: C6D12 O2
• Molecular Weight: 128.065
• European Community (EC) Number: 693-242-7
• DSSTox Substance ID: DTXSID10443621
• Wikidata: Q82261510
• Mol file: 114253-85-9.mol

Synonyms:Diacetone alcohol-d12;4-Hydroxy-4-methyl-2-pentanone-d12;114253-85-9;1,1,1,3,3,5,5,5-octadeuterio-4-deuteriooxy-4-(trideuteriomethyl)pentan-2-one;DTXSID10443621;D98432;4-Hydroxy-4-methyl-2-pentanone-d12, 98 atom % D

Chemical Property of Diacetone alcohol-d12

Chemical Property:

• Refractive Index: n20/D 1.423(lit.)
• Boiling Point: 166 °C(lit.)
• Flash Point: 143 °F
• PSA: 37.30000
• Density: 1.028 g/mL at 25 °C(lit.)
• LogP: 0.73640
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 128.159050573
• Heavy Atom Count: 8
• Complexity: 94.7

Purity/Quality:

99%min ^*data from raw suppliers

4-Hydroxy-4-methyl-2-pentanone-d12 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38-36
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC(C)(C)O
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O[2H]
• Uses: 4-Hydroxy-4-methyl-2-pentanone-d12 (CAS# 114253-85-9) is a useful isotopically labeled research compound.

Technology Process of Diacetone alcohol-d12

There total 3 articles about Diacetone alcohol-d12 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:

dimethylacetylene (503-17-3) + Zeise's dimer + [(2)H6]acetone (666-52-4) → dichlorobis(ethy1ene)-platinum (31781-68-7) + dichloro(tetramethylcyclobutadiene)platinum(II) (56664-93-8) + d12-4-hydroxy-4-methyl-2-pentanone (114253-85-9) + 4-methylpent-3-en-2-one (207456-83-5) + trans-[PtCl2(Me2CO)(H2C=CH2)]

Guidance literature:

In [⁽²⁾H₆]acetone; Inert atmosphere; Schlenk technique;

DOI:10.1002/ejic.201200744

Reference yield:

Zeise's dimer + [(2)H6]acetone (666-52-4) → d12-4-hydroxy-4-methyl-2-pentanone (114253-85-9) + 4-methylpent-3-en-2-one (207456-83-5) + C18(2)H26O + C21(2)H30O + C24(2)H34O + C24(2)H36O2 + C27(2)H40O2 + trans-[PtCl2(Me2CO)(H2C=CH2)]

Guidance literature:

In [⁽²⁾H₆]acetone; Inert atmosphere; Schlenk technique;

DOI:10.1002/ejic.201200744

Reference yield:

[(2)H6]acetone (666-52-4) → d12-4-hydroxy-4-methyl-2-pentanone (114253-85-9)

Guidance literature:

DOI:10.1016/S0040-4039(98)00207-X

upstream raw materials:

[⁽²⁾H₆]acetone

dimethylacetylene

Downstream raw materials:

4-methylpent-3-en-2-one

[⁽²⁾H₆]acetone

Refernces

• 1、 Koenig, Anja,Bette, Martin,Bruhn, Clemens,Steinborn, Dirk. "Dinuclear olefin and alkyne complexes of platinum(II)". . p. 5881 - 5895. Retrieved 2013/02/26.