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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
Identifiers
CAS Registry Number
100-84-5
SMILES
COc1cccc(C)c1
InChI Key
OSIGJGFTADMDOB-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
Names and Synonyms
- 3-Methylanisole Systematic Name
- Benzene, 1-methoxy-3-methyl- Synonym
- Anisole, m-methyl- Synonym
- 1-Methoxy-3-methylbenzene Synonym
- m-Methylanisole Synonym
- Methyl m-tolyl ether Synonym
- 3-Methylanisole Synonym
- m-Cresol methyl ether Synonym
- 3-Methoxytoluene Synonym
- m-Methoxytoluene Synonym
- m-Cresyl methyl ether Synonym
- 3-Methyl-1-methoxybenzene Synonym
- 3-Cresol methyl ether Synonym
- m-Methylanisole Synonym
- NSC 6255 Synonym
- 3-Methoxy-1-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.16699999999997 g/mol | RDKit | |
| 122.167 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 |
| 2.0036 | RDKit | |
| Molar Refractivity | 37.73100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 122.07316494 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
Related
Related molecules
Other compounds with formula C8H10O.
