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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 Weight:
138.166 g/mol
Names and Synonyms:
3-Methoxy-5-Methylphenol
Orcinyl-3
orcinyle
O-Methylorcinol
3-Methyl-5-methoxyphenol
Orsin monomethyl ether
Orcinol monomethyl ether
3-Hydroxy-5-methoxytoluene
3-Methoxy-5-methylphenol
m-Cresol, 5-methoxy-
Phenol, 3-methoxy-5-methyl-
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.166 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7092199999999997 | RDKit |
| cas-canonical-smile | OC=1C=C(OC)C=C(C1)C None | Legacy Database |
| molecular_mass | 138.17 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| cas-boiling-point | 259 °C @ Press: 755 Torr None | Legacy Database |
| cas-density | 1.1106 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NOTCZLKDULMKBR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 135-137 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 3-Methoxy-5-methylphenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.395800000000015 | RDKit |
