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Veratrole Alcohol
CAS: 93-03-8 | C9H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-03-8
Molecular Formula:
C9H12O3
Molecular Mass:
168.19 g/mol
Names and Synonyms:
Veratrole Alcohol
Benzenemethanol, 3,4-dimethoxy-
Veratryl alcohol
3,4-Dimethoxybenzenemethanol
3,4-Dimethoxybenzyl alcohol
3,4-Dimethoxyphenylmethyl alcohol
Veratralcohol
(3,4-Dimethoxyphenyl)methanol
NSC 6317
[3,4-Bis(methyloxy)phenyl] methanol
Veratric alcohol
Identifiers:
SMILES:
COc1ccc(CO)cc1OC
InChI:
InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3
Key Properties
Boiling Point
298 °C
CAS Common Chemistry
Density
1.18 g/cm³
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 |
| 168.19199999999998 g/mol | RDKit | |
| 168.078644244 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.180 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Veratrole_alcohol | CAS Common Chemistry |
| Boiling Point | 298 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OEGPRYNGFWGMMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Veratryl alcohol | CAS Common Chemistry |
| Veratrole alcohol | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 1.1961 | RDKit |
| Molar Refractivity | 45.46880000000002 | RDKit |
