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3,4-Dimethylbenzyl Alcohol
CAS: 6966-10-5 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6966-10-5
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
3,4-Dimethylbenzyl Alcohol
Benzenemethanol, 3,4-dimethyl-
Benzyl alcohol, 3,4-dimethyl-
3,4-Dimethylbenzenemethanol
3,4-Dimethylbenzyl alcohol
3,4-Dimethylphenylmethanol
NSC 18728
Identifiers:
SMILES:
Cc1ccc(CO)cc1C
InChI:
InChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3
Key Properties
Melting Point
61-62 °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 | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OKGZCXPDJKKZAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | 3,4-Dimethylbenzyl alcohol | 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 |
