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Sigma-Aldrich

Deuterium oxide

99.9 atom % D

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

Quality Level

isotopic purity

99.9 atom % D

form

liquid

technique(s)

NMR: suitable
bio NMR: suitable

bp

101.4 °C (lit.)

mp

3.8 °C (lit.)

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 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.

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

Packaging

1 L in glass bottle
1, 1.107, 4 kg in glass bottle
10×0.6, 10×0.75, 10×1 mL in ampule
10, 25, 100, 250, 500 g in glass bottle

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Certificate of Analysis

Enter Lot Number to search for Certificate of Analysis (COA).

Certificate of Origin

Enter Lot Number to search for Certificate of Origin (COO).

Articles

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.

Solid-state NMR on Larger Biomolecules

Solid-state NMR on Larger Biomolecules; Sigma-Aldrich.com

Related Content

Nuclear Magnetic Resonance (NMR)

NMR spectroscopy is an analytic technique to determine molecular structure, chemical composition and purity. NMR detects the energy absorbed due to nuclear spin states in the presence of a strong magnetic field.

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