Molecule
Water
CAS: 7732-18-5 · H2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7732-18-5
- Molecular Formula
- H2O
- Molecular Mass
- 18.02 g/mol
Identifiers
CAS Registry Number
7732-18-5
SMILES
O
InChI Key
XLYOFNOQVPJJNP-UHFFFAOYSA-N
InChI
InChI=1S/H2O/h1H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 18.02 g/mol | CAS Common Chemistry |
| 18.015 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.00293 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 18.010564684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| 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 = 18.02 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
