Back to Search
Molecule
3,5-Dimethoxybenzenemethanol
CAS: 705-76-0 · C9H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 705-76-0
- Molecular Formula
- C9H12O3
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
705-76-0
SMILES
COc1cc(CO)cc(OC)c1
InChI Key
AUDBREYGQOXIFT-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3
Names and Synonyms
- 3,5-Dimethoxybenzenemethanol Systematic Name
- Benzenemethanol, 3,5-dimethoxy- Synonym
- Benzyl alcohol, 3,5-dimethoxy- Synonym
- 3,5-Dimethoxybenzenemethanol Synonym
- 3,5-Dimethoxybenzyl alcohol Synonym
- (3,5-Dimethoxyphenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.19199999999998 g/mol | RDKit | |
| 168.192 g/mol | RDKit | |
| Canonical SMILES | OCC=1C=C(OC)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AUDBREYGQOXIFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxybenzenemethanol | 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 | 45.46880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 168.078644244 g/mol | RDKit |
| Boiling Point | 132 °C @ 18 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 168.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3.
