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Molecule
Mesitol
CAS: 527-60-6 · C9H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 527-60-6
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
527-60-6
SMILES
Cc1cc(C)c(O)c(C)c1
InChI Key
BPRYUXCVCCNUFE-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
Names and Synonyms
- Mesitol Synonym
- Phenol, 2,4,6-trimethyl- Synonym
- Mesitol Synonym
- 2,4,6-Trimethylphenol Synonym
- Mesityl alcohol Synonym
- 2-Hydroxymesitylene Synonym
- 1-Hydroxy-2,4,6-trimethylbenzene Synonym
- Hydroxymesitylene Synonym
- 1,3,5-Trimethylphenol Synonym
- NSC 231851 Synonym
- NSC 5353 Synonym
- NSC 68321 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mesitol | CAS Common Chemistry |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BPRYUXCVCCNUFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3174600000000005 | RDKit |
| 2.3175 | RDKit | |
| 2.15 | chempirical lib | |
| Molar Refractivity | 42.31780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 136.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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.
External Resources
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MW = 136.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
