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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
Names and Synonyms:
Homovanillyl Alcohol
Benzeneethanol, 4-hydroxy-3-methoxy-
Phenethyl alcohol, 4-hydroxy-3-methoxy-
4-Hydroxy-3-methoxybenzeneethanol
3-Methoxy-4-hydroxyphenethanol
Ba 2772
Homovanillyl alcohol
Vanillylmethanol
4-Hydroxy-3-methoxyphenylethanol
2-(3-Methoxy-4-hydroxyphenyl)ethanol
2-(4-Hydroxy-3-methoxyphenyl)ethanol
4-(2-Hydroxyethyl)guaiacol
Homovanillic alcohol
4-Hydroxy-3-methoxyphenethyl alcohol
3-Methoxy-4-hydroxyphenethyl alcohol
4-(2-Hydroxyethyl)-2-methoxyphenol
2-(4′-Hydroxy-3′-methoxyphenyl)ethanol
Identifiers:
SMILES:
COc1cc(CCO)ccc1O
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
Key Properties
Melting Point
40-42 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.192 g/mol | RDKit | |
| 168.078644244 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 |
| Molar Refractivity | 45.448600000000035 | RDKit |
