151882 Sigma-Aldrich

Deuterium oxide

99.9 atom % D

Synonym: Heavy water, Water-d2



Related Categories Alphabetical Listings, Biomolecular NMR, Common NMR Solvents, D, Deuterium oxide,
Quality Level   200
isotopic purity   99.9 atom % D
form   liquid
application(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


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.


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.


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

Safety & Documentation

Safety Information

NONH for all modes of transport
WGK Germany 
Flash Point(F) 
Not applicable
Flash Point(C) 
Not applicable

Frequently Asked Questions

Which document(s) contains shelf-life or expiration date information for a given product?
If available for a given product, the recommended re-test date or the expiration date can be found on the Certificate of Analysis.
How do I get lot-specific information or a Certificate of Analysis?
The lot specific COA document can be found by entering the lot number above under the "Documents" section.
How should I store Product 151882, Deuterium oxide, to preserve its purity?
According to our MSDS, deuterium oxide is classified as hygroscopic and should be stored under an inert gas like nitrogen, to prevent hydrogenated water uptake.
I don't have the ability to store Product 151882, Deuterium oxide,under nitrogen to prevent H2O uptake. Is there another way that I can work with D20 in order to preserve its purity?
You may be interested in our ampulized deuterium oxide products: 521965 (10x0.6mL), 441376 (10x0.75mL) or 269794 (10x1mL). These products are ideal for one time use applications, like as an NMR solvent, because there is decreased chance of water uptake during storage.
How do I find price and availability?
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What is the Department of Transportation shipping information for this product?
Transportation information can be found in Section 14 of the product's (M)SDS.To access the shipping information for this material, use the link on the product detail page for the product.
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Protocols & Articles


Isotopic Labeling in Solid-state NMR of Proteins

ISOTEC Stable Isotopes: Resonating with the Advancing Field of Biomolecular NMR (1.21 Mb PDF)
Francesca M. Marassi, Ph.D.
ISOTEC® Stable Isotopes: Resonating with the Advancing Field of Biomolecular NMR, 2–3
Keywords: Asymmetric synthesis, Molecular biology, Nuclear magnetic resonance spectroscopy, Spectroscopy

NMR Deuterated Solvent Properties Reference Chart

Use the chart below to look up the coupling values — JHD and JCD(JCF) distance between multiplet peaks in hertz (Hz) — and chemical shift delta values — ðH(Mult)b and ðc(Mult)b in parts per million (...
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Pressure-Temperature Calculator for Solvents

*Calculations provide estimated results based on Antoine's Coefficients and their associated temperature range values. Antoine's Coefficients were obtained from the National Institute of Standards an...

Solid-state NMR on Larger Biomolecules

In the last years, remarkable progress has been made to probe molecular structure of biological systems using Magic Angle Spinning solid-state NMR (ssNMR). Prominent examples relate to research areas...
Marc Baldus
ISOTEC® Stable Isotopes: Products for Solid State NMR, 2010, 2–4
Keywords: Atomic absorption spectroscopy, Biochemistry, Biological processes, Catalysis, Cell biology, Gene expression, Mass spectrometry, Materials Science, Microscopy, Molecular biology, Nuclear magnetic resonance spectroscopy, Photosynthesis, Polymorphisms, Reductions, Research areas, Sample preparations, Scanning electron microscopy

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Solvent Miscibility Table

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Peer-Reviewed Papers


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