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Molecule
3,4-Dimethoxytoluene
CAS: 494-99-5 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 494-99-5
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
494-99-5
SMILES
COc1ccc(C)cc1OC
InChI Key
GYPMBQZAVBFUIZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3
Names and Synonyms
- 3,4-Dimethoxytoluene Systematic Name
- Benzene, 1,2-dimethoxy-4-methyl- Synonym
- Toluene, 3,4-dimethoxy- Synonym
- Veratrole, 4-methyl- Synonym
- 1,2-Dimethoxy-4-methylbenzene Synonym
- Homoveratrole Synonym
- 4-Methylveratrole Synonym
- 3,4-Dimethoxytoluene Synonym
- 4-Methyl-1,2-dimethoxybenzene Synonym
- 4-Methylveratrol Synonym
- 4-Methylcatechol dimethyl ether Synonym
- NSC 7378 Synonym
- 2-Methoxy-5-methylanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.193 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0509 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1OC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GYPMBQZAVBFUIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | 3,4-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 |
| 2.0122 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 44.28300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 152.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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
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Quick conversion
MW = 152.19 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
