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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 Mass:
20.03 g/mol
Names and Synonyms:
Heavy Water
Water-d2
Water, heavy (D2O)
Deuterium oxide
Dideuterium oxide
Heavy water (D2O)
Heavy water-d2
Heavy water
Deuterium oxide (D2O)
Water-2H2
Deuterium oxide-d2
Dideuterium monoxide
Identifiers:
SMILES:
[2H]O[2H]
InChI:
InChI=1S/H2O/h1H2/i/hD2
Key Properties
Boiling Point
101.42 °C
CAS Common Chemistry
Melting Point
3.81 °C
CAS Common Chemistry
Density
1.10 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 20.03 g/mol | CAS Common Chemistry |
| 20.027203556 g/mol | RDKit | |
| 20.023118176 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 | RDKit |
