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2,3-Dimethylbenzenemethanol
CAS: 13651-14-4 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13651-14-4
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
2,3-Dimethylbenzenemethanol
Benzenemethanol, 2,3-dimethyl-
Benzyl alcohol, 2,3-dimethyl-
2,3-Dimethylbenzenemethanol
2,3-Dimethylbenzyl alcohol
Hemellitol
NSC 59890
(2,3-Dimethylphenyl)methanol
Identifiers:
SMILES:
Cc1cccc(CO)c1C
InChI:
InChI=1S/C9H12O/c1-7-4-3-5-9(6-10)8(7)2/h3-5,10H,6H2,1-2H3
Key Properties
Boiling Point
125 °C
CAS Common Chemistry
Melting Point
64 °C @ Solvent: Ligroine
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 | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Boiling Point | 125 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=1C=CC=C(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-7-4-3-5-9(6-10)8(7)2/h3-5,10H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQQIVMXQYUZKIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2,3-Dimethylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.79574 | RDKit |
| Molar Refractivity | 41.83880000000001 | RDKit |
