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:

1,1,1,3,4c-pentadeuterio-4t-phenyl-but-3-en-2-one

methane-d3

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

ethyl 3,3,3-[⁽²⁾H,⁽²⁾H,⁽²⁾H]-methyl [4,4,4-⁽²⁾H,⁽²⁾H,⁽²⁾H]-but-2-enoate

Refernces

Rotational Isomerism in Fluorene Derivatives. XVI. Conformational Equilibria of 9-Substituted 9-(2'-Bromomethylphenyl)fluorene Derivatives

10.1246/bcsj.62.2093

The research focused on the rotational isomerism in fluorene derivatives, specifically examining the conformational equilibria of 9-substituted 9-(2-bromomethylphenyl)fluorene derivatives. The purpose of the study was to understand the conformational equilibria (ap-sp) of these compounds based on the kinetic data for internal rotation obtained through HNMR spectroscopy. The researchers synthesized eight 9-substituted 9-(2'-bromomethylphenyl)fluorene derivatives and compared their HNMR behavior with those of 9-substituted 9-(2'-methylphenyl)fluorene derivatives. The conclusions drawn from the study indicated that the conformational equilibria were influenced by electronic repulsion and/or steric hindrance between the 2'-bromomethyl group and the 9-carbonyl group or the fluorene ring. Chemicals used in the process included NBS (N-Bromosuccinimide), BPO (Benzoyl peroxide), carbon tetrachloride, dry hydrogen bromide, and various solvents such as CDCl3, DMSO-d6, acetone-d6, and methanol-d4 for NMR spectroscopy, as well as reagents for the synthesis and purification of the fluorene derivatives.

Benzylic Functionalization of Arene(tricarbonyl)chromium Complexes

10.1039/c39810001264

The research investigates the benzylic functionalization of arene(tricarbonyl)chromium complexes. The study explores how the complexation of a Cr(CO)3 unit to an aromatic hydrocarbon enhances the benzylic position towards base attack, allowing the resulting carbanion to react with carbonyl compounds to produce complexed alcohols. Key chemicals involved include the arene(tricarbonyl)chromium complexes, such as (1), which react with aldehydes like formaldehyde (2) in the presence of a base like ButOK in MeSO solvent to form complexed alcohols (3). Other chemicals used in the research include (CD3)2CO for deuteriation studies, toluene-p-sulphonyl chloride for conversion of alcohols to toluene-p-sulphonates, and LiAlH4 for reduction reactions. The study also examines the stereochemical aspects of these reactions, using compounds like indanechromium(tricarbonyl) carbanion (7) and (tricarbonyl)(1-methylin- dane)chromium (8) to demonstrate stereospecificity in the addition and subsequent transformations.