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Molecule
Heavy Water
CAS: 7789-20-0 · H2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7789-20-0
- Molecular Formula
- H2O
- Molecular Mass
- 20.03 g/mol
Identifiers
CAS Registry Number
7789-20-0
SMILES
[2H]O[2H]
InChI Key
XLYOFNOQVPJJNP-ZSJDYOACSA-N
InChI
InChI=1S/H2O/h1H2/i/hD2
Names and Synonyms
- Heavy Water Common Name
- Water-d2 Synonym
- Water, heavy (D2O) Synonym
- Deuterium oxide Synonym
- Dideuterium oxide Synonym
- Heavy water (D2O) Synonym
- Heavy water-d2 Synonym
- Heavy water Synonym
- Deuterium oxide (D2O) Synonym
- Water-2H2 Synonym
- Deuterium oxide-d2 Synonym
- Dideuterium monoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 20.03 g/mol | CAS Common Chemistry |
| 20.027203556 g/mol | RDKit | |
| 20.023118176 g/mol | RDKit | |
| 20.0272 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.104 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Heavy_water | CAS Common Chemistry |
| Boiling Point | 101.42 °C | CAS Common Chemistry |
| Canonical SMILES | O | CAS Common Chemistry |
| InChI | InChI=1S/H2O/h1H2/i/hD2 | CAS Common Chemistry |
| InChI Key | InChIKey=XLYOFNOQVPJJNP-ZSJDYOACSA-N | CAS Common Chemistry |
| Melting Point | 3.81 °C | CAS Common Chemistry |
| Name | Water-d2 | CAS Common Chemistry |
| Heavy water | CAS Common Chemistry | |
| Heavy Atom Count | 1 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 31.5 Ų | RDKit |
| LogP | -0.8247 | RDKit |
| Molar Refractivity | 3.6138 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 18.015 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 20.03 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
