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2,6-Dimethylanisole
CAS: 1004-66-6 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1004-66-6
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
2,6-Dimethylanisole
Benzene, 2-methoxy-1,3-dimethyl-
Anisole, 2,6-dimethyl-
2-Methoxy-1,3-dimethylbenzene
Methyl 2,6-xylyl ether
2,6-Dimethylanisole
2-Methoxy-m-xylene
1-Methoxy-2,6-dimethylbenzene
2,6-Dimethyl-1-methoxybenzene
NSC 62672
3,5-Dimethyl-4-methoxybenzene
Identifiers:
SMILES:
COc1c(C)cccc1C
InChI:
InChI=1S/C9H12O/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3
Key Properties
Boiling Point
182.5 °C
CAS Common Chemistry
Density
1.13 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 |
| 136.19399999999996 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1258 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 182.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C(=CC=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFNZJAUVJCGWLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-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 |
