Back to Search
Molecule
2,4-Dimethylanisole
CAS: 6738-23-4 · C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6738-23-4
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
6738-23-4
SMILES
COc1ccc(C)cc1C
InChI Key
UJCFZCTTZWHRNL-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3
Names and Synonyms
- 2,4-Dimethylanisole Synonym
- Benzene, 1-methoxy-2,4-dimethyl- Synonym
- Anisole, 2,4-dimethyl- Synonym
- 1-Methoxy-2,4-dimethylbenzene Synonym
- 2,4-Dimethylanisole Synonym
- 4-Methoxy-m-xylene Synonym
- 4-Methoxy-1,3-dimethylbenzene Synonym
- NSC 137834 Synonym
- 2,4-Dimethylphenyl methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.974 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Boiling Point | 192 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UJCFZCTTZWHRNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 2,4-Dimethylanisole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.3120400000000005 | RDKit |
| 2.312 | RDKit | |
| 2.15 | chempirical lib | |
| Molar Refractivity | 42.46800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 136.088815004 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
Convert
Quick conversion
MW = 136.19 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
