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Molecule
Creosol
CAS: 93-51-6 · C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93-51-6
- Molecular Formula
- C8H10O2
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
93-51-6
SMILES
COc1cc(C)ccc1O
InChI Key
PETRWTHZSKVLRE-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
Names and Synonyms
- Creosol Synonym
- Phenol, 2-methoxy-4-methyl- Synonym
- Creosol Synonym
- p-Cresol, 2-methoxy- Synonym
- 2-Methoxy-4-methylphenol Synonym
- Homoguaiacol Synonym
- 4-Hydroxy-3-methoxy-1-methylbenzene Synonym
- 4-Hydroxy-3-methoxytoluene Synonym
- 2-Methoxy-p-cresol Synonym
- p-Methylguaiacol Synonym
- 4-Methylguaiacol Synonym
- p-Creosol Synonym
- 4-Methyl-2-methoxyphenol Synonym
- 3-Methoxy-4-hydroxytoluene Synonym
- NSC 4969 Synonym
- 3-Methoxy-4-hydroxybenzaldhyde Synonym
- Methyl guaiacol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.166 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0789 g/cm3 @ 38.60001953125 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Creosol | CAS Common Chemistry |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PETRWTHZSKVLRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.5 °C | CAS Common Chemistry |
| Name | 2-Methoxy-4-methylphenol | CAS Common Chemistry |
| Creosol | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.70922 | RDKit |
| 1.7092 | RDKit | |
| Molar Refractivity | 39.395800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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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MW = 138.17 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2.
