151882
Deuterium oxide
99.9 atom % D
Synonym(s):
Heavy water, Water-d2
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About This Item
Empirical Formula (Hill Notation):
D2O
CAS Number:
Molecular Weight:
20.03
NACRES:
NA.21
PubChem Substance ID:
UNSPSC Code:
12142201
EC Number:
232-148-9
MDL number:
Technique(s):
NMR: suitable, bio NMR: suitable
Bp:
101.4 °C (lit.)
InChI key
XLYOFNOQVPJJNP-ZSJDYOACSA-N
InChI
1S/H2O/h1H2/i/hD2
SMILES string
[2H]O[2H]
isotopic purity
99.9 atom % D
form
liquid
technique(s)
NMR: suitable, bio NMR: suitable
Quality Level
bp
101.4 °C (lit.)
mp
3.8 °C (lit.)
storage temp.
room temp
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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.
Other Notes
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Storage Class
12 - Non Combustible Liquids
wgk
nwg
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.
Tse SKS, et al.
Chemistry?A European Journal, 17(49), 13918-13925 (2011)
Useful NMR solvent mixture for polyesters: Trifluoroacetic acid-d/chloroform-d.
Hariharan R and Pinkus AG.
Polym. Bull., 30(1), 91-95 (1993)
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The ionization constant of deuterium oxide from 5 to 50?.
Covington AK, et al.
The Journal of Physical Chemistry, 70(12), 3820-3824 (1966)
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