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Isovanillyl Alcohol
CAS: 4383-06-6 | C8H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4383-06-6
Molecular Formula:
C8H10O3
Molecular Weight:
154.165 g/mol
Names and Synonyms:
Isovanillyl Alcohol
Benzenemethanol, 3-hydroxy-4-methoxy-
Benzyl alcohol, 3-hydroxy-4-methoxy-
3-Hydroxy-4-methoxybenzenemethanol
Isovanillyl alcohol
3-Hydroxy-4-methoxybenzyl alcohol
3-Hydroxymethyl-6-methoxyphenol
5-Hydroxymethyl-2-methoxyphenol
NSC 93802
Identifiers:
SMILES:
COc1ccc(CO)cc1O
InChI:
InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.17 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC(=CC=C1OC)CO | Legacy Database | |
| cas-inchi | InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=WHKRHBLAJFYZKF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 136 °C | Legacy Database | |
| cas-name | Isovanillyl alcohol | Legacy Database | |
| LogP | 0.8930999999999998 | RDKit | |
| Molecular | Molecular Weight | 154.165 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.06299418 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 49.69 Ų | RDKit |
| Molar | Molar Refractivity | 40.581600000000016 | RDKit |
