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3,5-Dimethylbenzyl Alcohol
CAS: 27129-87-9 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27129-87-9
Molecular Formula:
C9H12O
Molecular Weight:
136.194 g/mol
Names and Synonyms:
3,5-Dimethylbenzyl Alcohol
1-(Hydroxymethyl)-3,5-dimethylbenzene
(3,5-Dimethylphenyl)methanol
3,5-Dimethylbenzyl alcohol
3,5-Dimethylbenzenemethanol
Benzyl alcohol, 3,5-dimethyl-
Benzenemethanol, 3,5-dimethyl-
Identifiers:
SMILES:
Cc1cc(C)cc(CO)c1
InChI:
InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.194 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.79574 | RDKit |
| molecular_mass | 136.19 g/mol | Legacy Database |
| cas-boiling-point | 219.5 °C None | Legacy Database |
| cas-canonical-smile | OCC=1C=C(C=C(C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IQWWTJDRVBWBEL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,5-Dimethylbenzyl alcohol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.83880000000001 | RDKit |
