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Heavy Water
CAS: 7789-20-0 | H2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7789-20-0
Molecular Formula:
H2O
Molecular Weight:
20.027203556 g/mol
Names and Synonyms:
Heavy Water
Common Name
Dideuterium monoxide
Synonym
Deuterium oxide-d2
Synonym
Water-2H2
Synonym
Deuterium oxide (D2O)
Synonym
Heavy water
Synonym
Heavy water-d2
Synonym
Heavy water (D2O)
Synonym
Dideuterium oxide
Synonym
Deuterium oxide
Synonym
Water, heavy (D2O)
Synonym
Water-d2
Synonym
Identifiers:
SMILES:
[2H]O[2H]
InChI:
InChI=1S/H2O/h1H2/i/hD2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 20.027203556 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 20.023118176 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 1 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 31.5 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.8247 | RDKit |
| molecular_mass | 20.03 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Heavy_water None | Legacy Database |
| cas-boiling-point | 101.42 °C None | Legacy Database |
| cas-canonical-smile | O None | Legacy Database |
| cas-density | 1.104 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/H2O/h1H2/i/hD2 None | Legacy Database |
| cas-inchi-key | InChIKey=XLYOFNOQVPJJNP-ZSJDYOACSA-N None | Legacy Database |
| cas-melting-point | 3.81 °C None | Legacy Database |
| cas-name | Water-d2 None | Legacy Database |
| wikipedia-name | Heavy water None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 3.6138 | RDKit |