Back to Search
Molecule
Homovanillyl Alcohol
CAS: 2380-78-1 · C9H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2380-78-1
- Molecular Formula
- C9H12O3
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
2380-78-1
SMILES
COc1cc(CCO)ccc1O
InChI Key
XHUBSJRBOQIZNI-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
Names and Synonyms
- Homovanillyl Alcohol Common Name
- Benzeneethanol, 4-hydroxy-3-methoxy- Synonym
- Phenethyl alcohol, 4-hydroxy-3-methoxy- Synonym
- 4-Hydroxy-3-methoxybenzeneethanol Synonym
- 3-Methoxy-4-hydroxyphenethanol Synonym
- Ba 2772 Synonym
- Homovanillyl alcohol Synonym
- Vanillylmethanol Synonym
- 4-Hydroxy-3-methoxyphenylethanol Synonym
- 2-(3-Methoxy-4-hydroxyphenyl)ethanol Synonym
- 2-(4-Hydroxy-3-methoxyphenyl)ethanol Synonym
- 4-(2-Hydroxyethyl)guaiacol Synonym
- Homovanillic alcohol Synonym
- 4-Hydroxy-3-methoxyphenethyl alcohol Synonym
- 3-Methoxy-4-hydroxyphenethyl alcohol Synonym
- 4-(2-Hydroxyethyl)-2-methoxyphenol Synonym
- 2-(4′-Hydroxy-3′-methoxyphenyl)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.192 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Homovanillyl_alcohol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1OC)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHUBSJRBOQIZNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-42 °C | CAS Common Chemistry |
| Name | Homovanillyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.9355999999999998 | RDKit |
| 0.9356 | RDKit | |
| Molar Refractivity | 45.448600000000035 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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
Convert
Quick conversion
MW = 168.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3.
