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Molecule
3-Methylcatechol
CAS: 488-17-5 · C7H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 488-17-5
- Molecular Formula
- C7H8O2
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
488-17-5
SMILES
Cc1cccc(O)c1O
InChI Key
PGSWEKYNAOWQDF-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
Names and Synonyms
- 3-Methylcatechol Synonym
- 1,2-Benzenediol, 3-methyl- Synonym
- Pyrocatechol, 3-methyl- Synonym
- 3-Methyl-1,2-benzenediol Synonym
- 3-Methylcatechol Synonym
- 3-Methylpyrocatechol Synonym
- 3-Methyl-1,2-dihydroxybenzene Synonym
- 2,3-Dihydroxytoluene Synonym
- 1,2-Dihydroxy-3-methylbenzene Synonym
- 2,3-Toluenediol Synonym
- 2-Hydroxy-3-methylphenol Synonym
- 2-Hydroxy-6-methylphenol Synonym
- NSC 66523 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999998 g/mol | RDKit | |
| 124.139 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methylcatechol | CAS Common Chemistry |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=CC(=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGSWEKYNAOWQDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 3-Methylcatechol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.4062199999999998 | RDKit |
| 1.4062 | RDKit | |
| Molar Refractivity | 34.508599999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 124.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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MW = 124.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2.
