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151793 Sigma-Aldrich

Acetone-d6

99.9 atom % D

Synonym: Hexadeuteroacetone

  • CAS Number 666-52-4

  • Linear Formula CD3COCD3

  • Molecular Weight 64.12

  •  Beilstein/REAXYS Number 1702935

  •  EC Number 211-563-9

  •  MDL number MFCD00044635

  •  PubChem Substance ID 24848854

  •  NACRES NA.21

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Properties

Related Categories A, Acetone, Acetone-d6, Alphabetical Listings, Common NMR Solvents,
Quality Level   200
vapor density   2 (vs air)
vapor pressure   14.39 psi ( 55 °C)
  184 mmHg ( 20 °C)
  3.67 psi ( 20 °C)
isotopic purity   99.9 atom % D
assay   ≥99% (CP)
expl. lim.   13.2 %
packaging   Sure/Seal of 100 g
  ampule of 0.75 mL, 1 mL, 10 g
  glass bottle of 25 g, 50 g
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Hexadeuteroacetone) is the hexadeuterated form of acetone, in which all hydrogen atoms in acetone molecule have been replaced by deuterium (D) atoms. It is a standard purity solvent for NMR (Nuclear Magnetic Resonance) analyses. 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. It undergoes H-2H exchange reaction with acetone d0 to afford acetone d1 and d5.

Application

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.

Packaging

10 g in ampule

25, 50 g in glass bottle

10×0.75, 10×1 mL in ampule

100 g in Sure/Seal™

Legal Information

Sure/Seal is a trademark of Sigma-Aldrich Co. LLC

Safety & Documentation

Safety Information

Symbol 
Signal word 
Danger
Hazard statements 
Precautionary statements 
Supplemental Hazard Statements 
Repeated exposure may cause skin dryness or cracking.
RIDADR 
UN1090 - class 3 - PG 2 - Acetone
WGK Germany 
3
Flash Point(F) 
-2.2 °F
Flash Point(C) 
-19 °C

Dispensette™ S
Protocols & Articles

Articles

NMR Deuterated Solvent Properties Reference Chart

Use the chart below to look up the coupling values — JHD and JCD(JCF) distance between multiplet peaks in hertz (Hz) — and chemical shift delta values — ðH(Mult)b and ðc(Mult)b in parts per million (...
Keywords: Melting, Nuclear magnetic resonance spectroscopy, Solvents

Pressure-Temperature Calculator for Solvents

*Calculations provide estimated results based on Antoine's Coefficients and their associated temperature range values. Antoine's Coefficients were obtained from the National Institute of Standards an...

Peer-Reviewed Papers
15

References

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