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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 Mass:
18.02 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
Key Properties
Boiling Point
100 °C
CAS Common Chemistry
Melting Point
0 °C
CAS Common Chemistry
Density
1.00 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 | 18.02 g/mol | CAS Common Chemistry |
| 18.015 g/mol | RDKit | |
| 18.010564684 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.00293 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Water | CAS Common Chemistry |
| Boiling Point | 100 °C | CAS Common Chemistry |
| Canonical SMILES | O | CAS Common Chemistry |
| InChI | InChI=1S/H2O/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XLYOFNOQVPJJNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0 °C | CAS Common Chemistry |
| Name | 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 |
