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Molecule
3,5-Dimethylbenzyl Alcohol
CAS: 27129-87-9 · C9H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27129-87-9
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
27129-87-9
SMILES
Cc1cc(C)cc(CO)c1
InChI Key
IQWWTJDRVBWBEL-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3
Names and Synonyms
- 3,5-Dimethylbenzyl Alcohol Systematic Name
- Benzenemethanol, 3,5-dimethyl- Synonym
- Benzyl alcohol, 3,5-dimethyl- Synonym
- 3,5-Dimethylbenzenemethanol Synonym
- 3,5-Dimethylbenzyl alcohol Synonym
- (3,5-Dimethylphenyl)methanol Synonym
- 1-(Hydroxymethyl)-3,5-dimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| Boiling Point | 219.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IQWWTJDRVBWBEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-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 |
| 1.7957 | RDKit | |
| Molar Refractivity | 41.83880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 136.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 136.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
