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Molecule
2,3-Dimethoxybenzyl Alcohol
CAS: 5653-67-8 · C9H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5653-67-8
- Molecular Formula
- C9H12O3
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
5653-67-8
SMILES
COc1cccc(CO)c1OC
InChI Key
CRLBBOBKCLYCJK-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H3
Names and Synonyms
- 2,3-Dimethoxybenzyl Alcohol Synonym
- Benzenemethanol, 2,3-dimethoxy- Synonym
- o-Veratryl alcohol Synonym
- 2,3-Dimethoxybenzenemethanol Synonym
- 2,3-Dimethoxybenzyl alcohol Synonym
- NSC 403220 Synonym
- NSC 87568 Synonym
- (2,3-Dimethoxyphenyl)methanol Synonym
- 2,3-Dimethoxybenzylic alcohol Synonym
- Vetatryl alcohol 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 | OCC=1C=CC=C(OC)C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRLBBOBKCLYCJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | 2,3-Dimethoxybenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 1.1960999999999997 | RDKit |
| 1.1961 | RDKit | |
| Molar Refractivity | 45.46880000000002 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 168.078644244 g/mol | RDKit |
| Boiling Point | 145-150 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
