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Molecule
4-Methylcatechol
CAS: 452-86-8 · C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 452-86-8
- Molecular Formula
- C7H8O2
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
452-86-8
SMILES
Cc1ccc(O)c(O)c1
InChI Key
ZBCATMYQYDCTIZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
Names and Synonyms
- 4-Methylcatechol Systematic Name
- 1,2-Benzenediol, 4-methyl- Synonym
- Pyrocatechol, 4-methyl- Synonym
- 4-Methyl-1,2-benzenediol Synonym
- Homocatechol Synonym
- Homopyrocatechol Synonym
- 4-Methylcatechol Synonym
- 4-Methylpyrocatechol Synonym
- p-Methylpyrocatechol Synonym
- 3,4-Dihydroxytoluene Synonym
- Toluene-3,4-diol Synonym
- 4-Methyl-1,2-dihydroxybenzene Synonym
- 1,2-Dihydroxy-4-methylbenzene Synonym
- 2-Hydroxy-4-methylphenol Synonym
- 5-Methylcatechol Synonym
- 1-Methyl-3,4-dihydroxybenzene Synonym
- NSC 17489 Synonym
- p-Methylcatechol Synonym
- 4-Methylbenzcatechin Synonym
- 4-Methyl-1,2-benzediol 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 | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1287 g/cm3 @ 73.6000390625 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methylcatechol | CAS Common Chemistry |
| Boiling Point | 251 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | 4-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 | 1.4062199999999996 | RDKit |
| 1.4062 | RDKit | |
| Molar Refractivity | 34.5086 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
9
8
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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.
External Resources
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Quick conversion
MW = 124.14 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2.
