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Merck

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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Product Name

Acetone-d6, 99.9 atom % D

InChI

1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3

SMILES string

[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]

InChI key

CSCPPACGZOOCGX-WFGJKAKNSA-N

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

Quality Level

200

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Show Differences

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175862454133434531
Acetone-d6 99.9 atom % D

Sigma-Aldrich

151793

Acetone-d6

Acetone-d6 "100%", 99.95 atom % D

Sigma-Aldrich

175862

Acetone-d6

Acetone-d6 99.9 atom % D, contains 1 % (v/v) TMS

Sigma-Aldrich

454133

Acetone-d6

Acetone-d6 99.9 atom % D, contains 0.03 % (v/v) TMS

Sigma-Aldrich

434531

Acetone-d6

assay

≥99% (CP)

assay

≥99% (CP)

assay

≥99% (CP)

assay

≥99% (CP)

isotopic purity

99.9 atom % D

isotopic purity

99.95 atom % D

isotopic purity

99.9 atom % D

isotopic purity

99.9 atom % D

technique(s)

NMR: suitable

technique(s)

NMR: suitable

technique(s)

GC/MS: suitable, NMR: suitable

technique(s)

NMR: suitable

mass shift

M+6

mass shift

M+6

mass shift

M+6

mass shift

M+6

Quality Level

200

Quality Level

100

Quality Level

100

Quality Level

100

form

liquid

form

liquid

form

liquid

form

liquid

Application

Acetone-d6 may be used as a deuterated solvent in the 1H NMR spectral studies of iodine containing radiopaque poly(methacrylate)copolymers.[1] It may also be used as a source of deuterium atoms in the synthesis of labelled sterols.[2]

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.[3] Collision of its molecular ions with a perdeuterated surface (C20D41 SAu) was investigated by ion-surface collision spectroscopy.[4] The Infrared and Raman spectra of acetone-d6 have been analyzed.[5] It undergoes H-2H exchange reaction with acetone d0 to afford acetone d1 and d5.[6]

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

accessory

Product No.
Description
Pricing

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
MKDB1287
MKCX3813
MKCX5142
MKCZ5780
MKCW8870

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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)
Vibrational spectra and assignment of acetone, ααα acetone-d3 and acetone-d6.
Dellepiane G and Overend J.
Spectrochimica Acta , 22(4), 593-614 (1966)
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)
Reactive ion-surface collisions: Application of ionized acetone-d6, DMSO-d6 and pyridine-d5 as probes for the characterization of self-assembled monolayer films on gold.
Kane TE, et al.
Org. Mass Spectrom., 28(12), 1665-1673 (1993)
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NMR Deuterated Solvent Properties Reference Chart

Use this reference table to find the coupling values and chemical shifts of our NMR (deuterated) solvents. Melting and boiling points, molecular weight, density, and CAS number are also listed.

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