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Molecule
3,4-Dimethylanisole
CAS: 4685-47-6 · C9H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4685-47-6
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
4685-47-6
SMILES
COc1ccc(C)c(C)c1
InChI Key
LVUBSVWMOWKPDJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-7-4-5-9(10-3)6-8(7)2/h4-6H,1-3H3
Names and Synonyms
- 3,4-Dimethylanisole Systematic Name
- Benzene, 4-methoxy-1,2-dimethyl- Synonym
- Anisole, 3,4-dimethyl- Synonym
- 4-Methoxy-1,2-dimethylbenzene Synonym
- 3,4-Dimethylanisole Synonym
- 4-Methoxy-o-xylene Synonym
- 1-Methoxy-3,4-dimethylbenzene Synonym
- 3,4-Dimethylphenol methyl ether Synonym
- 1,2-Dimethyl-4-methoxybenzene Synonym
- 2-Methyl-4-methoxytoluene 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 | |
| Boiling Point | 202 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C(=C1)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-7-4-5-9(10-3)6-8(7)2/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVUBSVWMOWKPDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 136.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
