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151793

Acetone-d6

99.9 atom % D

Synonym(s):

Hexadeuteroacetone

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About This Item

Linear Formula:
CD3COCD3
CAS Number:
666-52-4
Molecular Weight:
64.12
UNSPSC Code:
12142201
NACRES:
NA.21
PubChem Substance ID:
24848854
EC Number:
211-563-9
Beilstein/REAXYS Number:
1702935
MDL number:
MFCD00044635
Isotopic purity:
99.9 atom % D
Assay:
≥99% (CP)
Mass shift:
M+6
Form:
liquid
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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)

form

liquid

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

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

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Hexadeuteroacetone) is the hexadeuterated form of acetone, in which all hydrogen atoms in acetone molecule have been replaced by deuterium (D) atoms.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.

Other Notes

Check out ChemisTwin®, our brand new online portal for identity confirmation and quantification of NMR spectra. Learn more or reach out to us for a free trial.

Legal Information

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

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pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Danger

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

WGK 1

flash_point_f

-2.2 °F - closed cup

flash_point_c

-19 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
MKCX3145
MKCZ8161
MKDB1287
MKCX3813
MKCX5142

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Stability of radiopaque iodine-containing biomaterials
Aldenhoff.J.BY, et al.
Biomaterials, 23(3), 881-886 (2002)
The synthesis of labeled sterols
Kovganko.V.N and Ananich.K.S
Chemistry of Natural Compounds, 35(4), 369-393 (1999)
The (n0-3s) Rydberg state of acetone: absorption spectroscopy of jet-cooled acetone and acetone-d6.
Gaines GA, et al.
The Journal of Physical Chemistry, 92(10), 2762-2766 (1988)
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