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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
Names and Synonyms:
2,4-Dimethylanisole
Benzene, 1-methoxy-2,4-dimethyl-
Anisole, 2,4-dimethyl-
1-Methoxy-2,4-dimethylbenzene
2,4-Dimethylanisole
4-Methoxy-m-xylene
4-Methoxy-1,3-dimethylbenzene
NSC 137834
2,4-Dimethylphenyl methyl ether
Identifiers:
SMILES:
COc1ccc(C)cc1C
InChI:
InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3
Key Properties
Boiling Point
192 °C
CAS Common Chemistry
Melting Point
165 °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 | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.974 g/cm3 @ Temp: 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 |
| Molar Refractivity | 42.46800000000002 | RDKit |
