Back to Search
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
Water
R 718
Hydrogen oxide (H2O)
Distilled water
NSC 147337
Aquafina
Ultrex II Ultrapure
Milli-Q water
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 18.02 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Water | Legacy Database | |
| cas-boiling-point | 100 °C | Legacy Database | |
| cas-canonical-smile | O | Legacy Database | |
| cas-density | 1.00293 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/H2O/h1H2 | Legacy Database | |
| cas-inchi-key | InChIKey=XLYOFNOQVPJJNP-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 0 °C | Legacy Database | |
| cas-name | Water | Legacy Database | |
| wikipedia-name | Water | Legacy Database | |
| LogP | -0.8247 | RDKit | |
| Molecular | Molecular Weight | 18.015 g/mol | RDKit |
| Exact | Exact Molecular Weight | 18.010564684 g/mol | RDKit |
| Heavy | Heavy Atom Count | 1 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 31.5 Ų | RDKit |
| Molar | Molar Refractivity | 3.6138 | RDKit |
