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Molecule
4-Methylsyringol
CAS: 6638-05-7 · C9H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6638-05-7
- Molecular Formula
- C9H12O3
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
6638-05-7
SMILES
COc1cc(C)cc(OC)c1O
InChI Key
ZFBNNSOJNZBLLS-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3
Names and Synonyms
- 4-Methylsyringol Synonym
- Phenol, 2,6-dimethoxy-4-methyl- Synonym
- p-Cresol, 2,6-dimethoxy- Synonym
- 2,6-Dimethoxy-4-methylphenol Synonym
- 4-Hydroxy-3,5-dimethoxytoluene Synonym
- 4-Methyl-2,6-dimethoxyphenol Synonym
- 4-Methylsyringol Synonym
- Methylsyringol Synonym
- 2,6-Dimethoxy-p-cresol Synonym
- 3,5-Dimethoxy-4-hydroxytoluene Synonym
- 1-Methyl-3,5-dimethoxy-4-hydroxybenzene Synonym
- 2,6-Dimethoxy-4-cresol Synonym
- NSC 47901 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.19199999999998 g/mol | RDKit | |
| 168.192 g/mol | RDKit | |
| Canonical SMILES | OC1=C(OC)C=C(C=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFBNNSOJNZBLLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 4-Methylsyringol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 1.7178199999999997 | RDKit |
| 1.7178 | RDKit | |
| 1.57 | chempirical lib | |
| Molar Refractivity | 45.94780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 168.078644244 g/mol | RDKit |
| Boiling Point | <100 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
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 = 168.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3.
