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Molecule
5-Methyl-1,3-benzenediol
CAS: 504-15-4 · C7H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 504-15-4
- Molecular Formula
- C7H8O2
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
504-15-4
SMILES
Cc1cc(O)cc(O)c1
InChI Key
OIPPWFOQEKKFEE-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
Names and Synonyms
- 5-Methyl-1,3-benzenediol Synonym
- Orcinol Synonym
- 1,3-Benzenediol, 5-methyl- Synonym
- Resorcinol, 5-methyl- Synonym
- 1,3-Dihydroxy-5-methylbenzene Synonym
- 3,5-Dihydroxytoluene Synonym
- 5-Methylresorcinol Synonym
- Orcin Synonym
- Orcinol Synonym
- 3-Hydroxy-5-methylphenol Synonym
- 5-Methyl-1,3-dihydroxybenzene Synonym
- 1,5-Dihydroxy-3-methylbenzene Synonym
- NSC 12441 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999997 g/mol | RDKit | |
| 124.139 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Orcinol | CAS Common Chemistry |
| Boiling Point | 289.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(O)C=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIPPWFOQEKKFEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107.5 °C | CAS Common Chemistry |
| Name | Orcinol | 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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MW = 124.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2.
