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Vanillyl Alcohol
CAS: 498-00-0 | C8H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
498-00-0
Molecular Formula:
C8H10O3
Molecular Mass:
154.17 g/mol
Names and Synonyms:
Vanillyl Alcohol
Benzenemethanol, 4-hydroxy-3-methoxy-
Vanillyl alcohol
4-Hydroxy-3-methoxybenzenemethanol
3-Methoxy-4-hydroxybenzyl alcohol
Vanillic alcohol
4-Hydroxy-3-methoxybenzyl alcohol
Vanillin alcohol
4-(Hydroxymethyl)-2-methoxyphenol
V 0018
V 0018 (alcohol)
NSC 3993
p-(Hydroxymethyl)guaiacol
3-Methoxy-4-hydroxybenzenemethanol
3-Methoxyl-4-hydroxybenzyl alcohol
Identifiers:
SMILES:
COc1cc(CO)ccc1O
InChI:
InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
Key Properties
Melting Point
115 °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 | 154.17 g/mol | CAS Common Chemistry |
| 154.165 g/mol | RDKit | |
| 154.06299418 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vanillyl_alcohol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1OC)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZENOXNGFMSCLLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | Vanillyl 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 |
| Molar Refractivity | 40.581600000000016 | RDKit |
