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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
Names and Synonyms:
3-Methoxy-5-Methylphenol
Phenol, 3-methoxy-5-methyl-
m-Cresol, 5-methoxy-
3-Methoxy-5-methylphenol
3-Hydroxy-5-methoxytoluene
Orcinol monomethyl ether
Orsin monomethyl ether
3-Methyl-5-methoxyphenol
O-Methylorcinol
orcinyle
Orcinyl-3
Identifiers:
SMILES:
COc1cc(C)cc(O)c1
InChI:
InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3
Key Properties
Boiling Point
259 °C @ Press: 755 Torr
CAS Common Chemistry
Melting Point
135-137 °C @ Solvent: Benzene
CAS Common Chemistry
Density
1.11 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.166 g/mol | RDKit | |
| 138.06807956 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1106 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 259 °C @ Press: 755 Torr | 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 |
| Molar Refractivity | 39.395800000000015 | RDKit |
