151882

Deuterium oxide

99.9 atom % D

• Synonym(s): Heavy water, Water-d₂
• Empirical Formula (Hill Notation): D₂O
• CAS Number: 7789-20-0
• Molecular Weight: 20.03
• EC Number: 232-148-9
• MDL number: MFCD00044636
• PubChem Substance ID: 24849176
• NACRES: NA.21

Properties

• isotopic purity: 99.9 atom % D
• Quality Level: 200
• 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

Description

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.

Safety Information

• Storage Class Code: 10 - Combustible liquids
• WGK: WGK 3
• Flash Point(F): Not applicable
• Flash Point(C): Not applicable