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Molecule
3,5-Dimethoxytoluene
CAS: 4179-19-5 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4179-19-5
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
4179-19-5
SMILES
COc1cc(C)cc(OC)c1
InChI Key
RIZBLVRXRWHLFA-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
Names and Synonyms
- 3,5-Dimethoxytoluene Systematic Name
- Benzene, 1,3-dimethoxy-5-methyl- Synonym
- Toluene, 3,5-dimethoxy- Synonym
- 1,3-Dimethoxy-5-methylbenzene Synonym
- Orcinol dimethyl ether Synonym
- 5-Methylresorcinol dimethyl ether Synonym
- 3,5-Dimethoxytoluene Synonym
- 1-Methyl-3,5-dimethoxybenzene Synonym
- 5-Methyl-1,3-dimethoxybenzene Synonym
- NSC 72352 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 | |
| Boiling Point | 244 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=C(OC)C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIZBLVRXRWHLFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | 3,5-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 | 2.0122199999999997 | RDKit |
| 2.0122 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 44.28300000000003 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 152.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
