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3-Methoxy-5-Methylphenol
CAS: 3209-13-0 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3209-13-0
- Molecular Formula
- C8H10O2
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
3209-13-0
SMILES
COc1cc(C)cc(O)c1
InChI Key
NOTCZLKDULMKBR-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3
Names and Synonyms
- 3-Methoxy-5-Methylphenol Systematic Name
- Phenol, 3-methoxy-5-methyl- Synonym
- m-Cresol, 5-methoxy- Synonym
- 3-Methoxy-5-methylphenol Synonym
- 3-Hydroxy-5-methoxytoluene Synonym
- Orcinol monomethyl ether Synonym
- Orsin monomethyl ether Synonym
- 3-Methyl-5-methoxyphenol Synonym
- O-Methylorcinol Synonym
- orcinyle Synonym
- Orcinyl-3 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 | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1106 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | OC=1C=C(OC)C=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NOTCZLKDULMKBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-137 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3-Methoxy-5-methylphenol | 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 | 1.7092199999999997 | 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 |
| Boiling Point | 259 °C @ 755 Torr | CAS Common Chemistry |
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
Related
Related molecules
Other compounds with formula C8H10O2.
