ACETONE-D6

Base Information

• Chemical Name: ACETONE-D6
• CAS No.: 666-52-4
• Molecular Formula: C3D6O
• Molecular Weight: 64.0324
• Hs Code.: 2845 90 10
• European Community (EC) Number: 211-563-9
• UNII: B0N19B53H8
• DSSTox Substance ID: DTXSID20216767
• Nikkaji Number: J150.799K
• Wikipedia: Deuterated_acetone
• Wikidata: Q1032873
• Mol file: 666-52-4.mol

Synonyms:Acetone-d6(6CI,8CI);1,1,1,3,3,3-Hexadeutero-2-propanone;2-Propanone-d6;Hexadeuterioacetone;Hexadeuteroacetone;Perdeuterioacetone;Perdeuteroacetone;

Chemical Property of ACETONE-D6

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 14.39 psi ( 55 °C)
• Melting Point: ?93.8 °C(lit.)
• Refractive Index: n20/D 1.355(lit.)
• Boiling Point: 46.5 °C at 760 mmHg
• Flash Point: 1 °F
• PSA: 17.07000
• Density: 0.852 g/cm³
• LogP: 0.59530
• Storage Temp.: Flammables area
• Water Solubility.: Soluble in water.
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 64.079525286
• Heavy Atom Count: 4
• Complexity: 26.3

Purity/Quality:

98% ^*data from raw suppliers

Acetone-d6 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi
• Statements: 11-36-66-67
• Safety Statements: 9-16-26-33-23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Ketones (
• Canonical SMILES: CC(=O)C
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
• Uses: Isotope labelled Acetone is a common organic building block in organic chemistry. Acetone-d6 may be used as an internal standard to detect aldehydes and acetone in water by headspace-solid-phase microextraction and gas chromatography-mass spectrometry. Acetone-d6 may be used as a deuterated solvent in the 1H NMR spectral studies of iodine containing radiopaque poly(methacrylate)copolymers. It may also be used as a source of deuterium atoms in the synthesis of labelled sterols.

Technology Process of ACETONE-D6

There total 27 articles about ACETONE-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: 95.0%

4-hydroxy-4-methyl-2-pentanone d-11 → [(2)H6]acetone (666-52-4)

Guidance literature:

In xylene; at 178.1 ℃; Rate constant; deuterium isotope effects in the thermal decomposition;

DOI:10.1016/S0040-4039(00)95533-3

Reference yield: 88.0%

d8-isopropanol (22739-76-0) + acetophenone (98-86-2) → [(2)H6]acetone (666-52-4) + 1-phenyl (O,1-(2)H2)ethanol (115976-33-5)

Guidance literature:

With tetrakis[3,5-bis(trifluoromethyl)phenyl]boric acid bis(diethyl ether) complex; (bis[(2-dicyclohexylphosphino)ethyl]amine)cobalt(II)(CH₂SiMe₃); In tetrahydrofuran; at 25 ℃; for 24h; Solvent; Inert atmosphere; Glovebox; Schlenk technique;

DOI:10.1039/c3cc45900d

Reference yield:

acetone (67-64-1) → [(2)H6]acetone (666-52-4)

Guidance literature:

With nitric acid; In water-d2; at 43.6 ℃; Rate constant; varying amounts of AgNO₃, LiNO₃, KNO₃ and HNO₃;

DOI:10.1021/jo00187a034

upstream raw materials:

acetylene-d2

acetone

1,1,1,3,3,3-hexadeuteriopropane

<1,1,1,3,3,3-D(6)>-Propan-2-ol

Downstream raw materials:

methane-d3

1,1,1,2,3,3,3-heptadeuterio-2-propanol

C₂₁H₂₈⁽²⁾H₆O₃

2-(D₃)Methyl-5-phenyl-(1,1,1-D₃)penten-⁽²⁾

Refernces

• 1、 Hunziker et al.. "". . p. 59,61. Retrieved 1962.
• 2、 DiCosimo, Robert,Whitesides, George M.. "Oxidation of 2-Propanol to Acetone by Dioxygen on a Platinized Electrode under Open-Circuit Conditions". . p. 768 - 775. Retrieved 1989.
• 3、 Higashi, Takuya,Kusumoto, Shuhei,Nozaki, Kyoko. "Heterolytic Oxidative Addition of sp2and sp3C-H Bonds by Metal-Ligand Cooperation with an Electron-Deficient Cyclopentadienone Iridium Complex". supporting information. p. 12999 - 13004. Retrieved 2021/08/16.
• 4、 Ho, Wilson C.,Chung, Kevin,Ingram, Andrew J.,Waymouth, Robert M.. "Pd-Catalyzed Aerobic Oxidation Reactions: Strategies to Increase Catalyst Lifetimes". supporting information. p. 748 - 757. Retrieved 2018/01/26.