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Water
CAS: 7732-18-5 | H2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7732-18-5
Molecular Formula:
H2O
Molecular Weight:
18.015 g/mol
Names and Synonyms:
Water
Synonym
Water
Synonym
R 718
Synonym
Hydrogen oxide (H2O)
Synonym
Distilled water
Synonym
NSC 147337
Synonym
Aquafina
Synonym
Ultrex II Ultrapure
Synonym
Milli-Q water
Synonym
Identifiers:
SMILES:
O
InChI:
InChI=1S/H2O/h1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 |
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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 | 18.015 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 18.010564684 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 | 18.02 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Water None | Legacy Database |
| cas-boiling-point | 100 °C None | Legacy Database |
| cas-canonical-smile | O None | Legacy Database |
| cas-density | 1.00293 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/H2O/h1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XLYOFNOQVPJJNP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 0 °C None | Legacy Database |
| cas-name | Water None | Legacy Database |
| wikipedia-name | Water None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 3.6138 | RDKit |