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Sigma-Aldrich

Deuterium oxide

99.9 atom % D

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Synonym(s):
Heavy water, Water-d2
Empirical Formula (Hill Notation):
D2O
CAS Number:
Molecular Weight:
20.03
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NA.21

isotopic purity

99.9 atom % D

Quality Level

form

liquid

technique(s)

NMR: suitable
bio NMR: suitable

bp

101.4 °C (lit.)

mp

3.8 °C (lit.)

storage temp.

room temp

SMILES string

[2H]O[2H]

InChI

1S/H2O/h1H2/i/hD2

InChI key

XLYOFNOQVPJJNP-ZSJDYOACSA-N

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General description

Deuterium oxide, a deuterated solvent, is a standard prurity solvent for NMR (Nuclear Magnetic Resonance) analyses. Various thermodynamic properties (such as intermolecular vibrational frequencies, energy of the hydrogen bond, free energy, enthalpy and entropy) of liquid deuterium oxide have been evaluated. Ionization constant for D2O (in the range of 5-50°C), pK values (at 25°C) and enthalpy, entropy, heat capacity change (for the dissociation of D2O) have been reported.

Application

Deuterium oxide (Heavy water, Water-d2, D2O) has been used as solvent for the dissolution of internal standard and sample during quantification experiments by NMR. It has been used for the dissolution of tris(2,2′-bipyridyl)dichlororuthenium(II) hexahydrate Ru(bpy)3.4
Deuterium oxide may be used:
  • To prepare trifluoroacetic acid-d by reacting with trifluoroacetic anhydride.
  • As a deuteration agent for primary and secondary alcohols at the β-carbon position via H/D exchange reaction in the presence of ruthenium catalyst.
  • Along with hexamethyldisilane as a deuterium transfer reagent for alkynes to form (E)-1,2-dideuterioalkenes in the presence of a palladium complex.

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Storage Class

10 - Combustible liquids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable


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Ruthenium-Catalyzed Regioselective Deuteration of Alcohols at the ?-Carbon Position with Deuterium Oxide.
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Chemistry?A European Journal , 17(49), 13918-13925 (2011)
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Useful NMR solvent mixture for polyesters: Trifluoroacetic acid-d/chloroform-d.
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Articles

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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