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2,3-Dimethoxytoluene
CAS: 4463-33-6 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4463-33-6
Molecular Formula:
C9H12O2
Molecular Mass:
152.19 g/mol
Names and Synonyms:
2,3-Dimethoxytoluene
Benzene, 1,2-dimethoxy-3-methyl-
Toluene, 2,3-dimethoxy-
1,2-Dimethoxy-3-methylbenzene
o-Homoveratrole
3-Methylcatechol dimethyl ether
2,3-Dimethoxytoluene
3-Methyl-1,2-dimethoxybenzene
3-Methylveratrole
NSC 72350
Identifiers:
SMILES:
COc1cccc(C)c1OC
InChI:
InChI=1S/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H3
Key Properties
Boiling Point
204 °C
CAS Common Chemistry
Density
1.03 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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0335 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 204 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(=C1OC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMXFNCKPYCAIQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethoxytoluene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.01222 | RDKit |
| Molar Refractivity | 44.28300000000002 | RDKit |
