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718270

Sigma-Aldrich

Acetic acid-d4

99.5 atom % D

Synonym(s):

Acetic-d3 acid-d, Tetradeuteroacetic acid

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About This Item

Linear Formula:
CD3CO2D
CAS Number:
Molecular Weight:
64.08
Beilstein/REAXYS Number:
1748971
EC Number:
MDL number:
UNSPSC Code:
12142201
PubChem Substance ID:

vapor density

2.07 (vs air)

vapor pressure

11.4 mmHg ( 20 °C)

isotopic purity

99.5 atom % D

assay

≥99.00%

autoignition temp.

800 °F

expl. lim.

16 %

impurities

≤0.0500% water
water

refractive index

n20/D 1.368 (lit.)

bp

115.5 °C (lit.)

mp

15-16 °C (lit.)

density

1.119 g/mL at 25 °C (lit.)
1.119 g/mL at 25 °C

mass shift

M+4

SMILES string

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

InChI

1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD

InChI key

QTBSBXVTEAMEQO-GUEYOVJQSA-N

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General description

Acetic acid-d4 (deuterated acetic acid, tetradeuteroacetic acid) is a deuterated NMR solvent useful in NMR-based research and analyses.[1] Its dissociation constant in deuterium oxide has been obtained over a range of temperature by emf method.[2] Its reaction with brexadiene has been investigated.[3]

Application

Acetic acid-d4 may be used in the synthesis of deuterated (7E, 9Z) CLA (conjugated linoleic acid).[4]

pictograms

FlameCorrosion

signalword

Danger

hcodes

Hazard Classifications

Eye Dam. 1 - Flam. Liq. 3 - Skin Corr. 1A

Storage Class

3 - Flammable liquids

wgk_germany

WGK 1

flash_point_f

104.0 °F - closed cup

flash_point_c

40 °C - closed cup


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The reactions of brexadiene-a new norbornene-like caged diene.
Bobylyova AA, et al.
Tetrahedron Letters, 32(44), 6429-6432 (1991)
Dissociation of Acetic Acid-d4 in Deuterium Oxide from 5 to 50? and Related Isotope Effects.
Paabo M, et al.
The Journal of Physical Chemistry, 70(7), 2073-2077 (1966)
Conformational study of a collagen peptide by 1H NMR spectroscopy: observation of the 14N-1H spin-spin coupling of the Arg guanidinium moiety in the triple-helix structure.
Consonni R, et al.
Febs Letters, 436(2), 243-246 (1998)
Stereocontrolled synthesis of (7E, 9Z)-[9, 10-2H]-conjugated linoleic acid.
Broustal G and Loreau O.
Journal of Labelled Compounds & Radiopharmaceuticals, 47(12), 875-880 (2004)

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