Back to Search
3-Methylanisole
CAS: 100-84-5 | C8H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-84-5
Molecular Formula:
C8H10O
Molecular Mass:
122.17 g/mol
Names and Synonyms:
3-Methylanisole
Benzene, 1-methoxy-3-methyl-
Anisole, m-methyl-
1-Methoxy-3-methylbenzene
m-Methylanisole
Methyl m-tolyl ether
3-Methylanisole
m-Cresol methyl ether
3-Methoxytoluene
m-Methoxytoluene
m-Cresyl methyl ether
3-Methyl-1-methoxybenzene
3-Cresol methyl ether
m-Methylanisole
NSC 6255
3-Methoxy-1-methylbenzene
Identifiers:
SMILES:
COc1cccc(C)c1
InChI:
InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
Key Properties
Boiling Point
175.5 °C
CAS Common Chemistry
Melting Point
-47 °C
CAS Common Chemistry
Density
0.97 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 | 122.17 g/mol | CAS Common Chemistry |
| 122.16699999999997 g/mol | RDKit | |
| 122.07316494 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9716 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 175.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSIGJGFTADMDOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -47 °C | CAS Common Chemistry |
| Name | 3-Methylanisole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.0036199999999997 | RDKit |
| Molar Refractivity | 37.73100000000001 | RDKit |
