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Molecule
Isovanillyl Alcohol
CAS: 4383-06-6 · C8H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4383-06-6
- Molecular Formula
- C8H10O3
- Molecular Mass
- 154.17 g/mol
Identifiers
CAS Registry Number
4383-06-6
SMILES
COc1ccc(CO)cc1O
InChI Key
WHKRHBLAJFYZKF-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3
Names and Synonyms
- Isovanillyl Alcohol Synonym
- Benzenemethanol, 3-hydroxy-4-methoxy- Synonym
- Benzyl alcohol, 3-hydroxy-4-methoxy- Synonym
- 3-Hydroxy-4-methoxybenzenemethanol Synonym
- Isovanillyl alcohol Synonym
- 3-Hydroxy-4-methoxybenzyl alcohol Synonym
- 3-Hydroxymethyl-6-methoxyphenol Synonym
- 5-Hydroxymethyl-2-methoxyphenol Synonym
- NSC 93802 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.165 g/mol | RDKit | |
| Canonical SMILES | OC1=CC(=CC=C1OC)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHKRHBLAJFYZKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | Isovanillyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.8930999999999998 | RDKit |
| 0.8931 | RDKit | |
| Molar Refractivity | 40.581600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 154.06299418 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
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MW = 154.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O3.
