175862

Acetone-d₆

"100%", 99.95 atom % D

• Synonym(s): Hexadeuteroacetone
• Linear Formula: CD₃COCD₃
• CAS Number: 666-52-4
• Molecular Weight: 64.12
• Beilstein/REAXYS Number: 1702935
• EC Number: 211-563-9
• MDL number: MFCD00044635
• UNSPSC Code: 12142201
• PubChem Substance ID: 24850533
• NACRES: NA.21

Properties

• vapor density: 2 (vs air)
• Quality Level: 100
• vapor pressure: 14.39 psi ( 55 °C); 184 mmHg ( 20 °C); 3.67 psi ( 20 °C)
• isotopic purity: 99.95 atom % D
• assay: ≥99% (CP)
• form: liquid
• expl. lim.: 13.2 %
• packaging: ampule of 0.5, 0.75 mL, 5 g; glass bottle of 25 g
• technique(s): NMR: suitable
• impurities: ≤0.0500% water; water
• refractive index: n20/D 1.355 (lit.)
• bp: 55.5 °C (lit.)
• mp: −93.8 °C (lit.)
• density: 0.872 g/mL at 25 °C (lit.)
• mass shift: M+6
• SMILES string: [2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]
• InChI: 1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3
• InChI key: CSCPPACGZOOCGX-WFGJKAKNSA-N

Description

General description

Acetone-d₆ (CD₃COCD₃, Hexadeuteroacetone) is the hexadeuterated form of acetone. It is 100% NMR (Nuclear Magnetic Resonance) solvent. It is widely employed in high resolution NMR studies due to its high chemical and isotopic purity. Absorption spectra of CD₃COCD₃ samples cooled in molecular jet (jet-cooled) have been evaluated in the range of 51000-54000cm^-1. Collision of its molecular ions with a perdeuterated surface (C₂₀D₄₁ SAu) was investigated by ion-surface collision spectroscopy. The Infrared and Raman spectra of acetone-d₆ have been analyzed.4 It undergoes H-²H exchange reaction with acetone d₀ to afford acetone d₁ and d₅.

Acetone-d₆ can be prepared by reacting heavy water with propyne-d₄ in the presence of mercury catalyst.

application

Acetone-d₆ has been used as a solvent for the NMR (Nuclear Magnetic Resonance) spectral investigation of (S)-2-(6-((3-((15-carboxypentadecyl)disulfanyl)propoxy)carbonyloxy)benzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid.

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Safety Information

• pictograms: GHS02,GHS07
• signalword: Danger
• hcodes: H225,H319,H336
• pcodes: P210 - P233 - P240 - P241 - P242 - P305 + P351 + P338
• Hazard Classifications: Eye Irrit. 2 - Flam. Liq. 2 - STOT SE 3
• target_organs: Central nervous system
• supp_hazards: EUH066
• Storage Class: 3 - Flammable liquids
• wgk_germany: WGK 1
• flash_point_f: -2.2 °F - closed cup
• flash_point_c: -19 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves