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175862

Acetone-d₆

Name: Acetone-d<SUB>6</SUB>
Brand: ALDRICH

"100%", 99.95 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:

24850533

EC Number:

211-563-9

Beilstein/REAXYS Number:

1702935

MDL number:

MFCD00044635

Isotopic purity:

99.95 atom % D

Assay:

≥99% (CP)

Mass shift:

M+6

Form:

liquid

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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-d₆has 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.

Other Notes

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flash_point_f

-2.2 °F - closed cup

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

WGK 1

flash_point_c

-19 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves

Regulatory Information

危险化学品

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Global Trade Item Number

SKU	GTIN
175862-10X0.75ML	04061838752536
175862-5G	04061838752550
175862-10X0.5ML	04061838752529
175862-10X0.8ML-N	04061837613395
175862-25G	04061838752543