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Molecule
4-Methylbenzeneethanol
CAS: 699-02-5 · C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 699-02-5
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
699-02-5
SMILES
Cc1ccc(CCO)cc1
InChI Key
DAVFJRVIVZOKKS-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3
Names and Synonyms
- 4-Methylbenzeneethanol Systematic Name
- Benzeneethanol, 4-methyl- Synonym
- Phenethyl alcohol, p-methyl- Synonym
- 4-Methylbenzeneethanol Synonym
- 4-Methylphenethyl alcohol Synonym
- 2-(p-Methylphenyl)ethanol Synonym
- 2-(4-Methylphenyl)ethanol Synonym
- p-Methylphenethyl alcohol Synonym
- 2-p-Tolylethanol Synonym
- p-Methylphenylethyl alcohol Synonym
- p-(2-Hydroxyethyl)toluene Synonym
- 4-Methyl-1-(2-hydroxyethyl)benzene Synonym
- NSC 5295 Synonym
- NSC 54360 Synonym
- 4-Methylphenethanol Synonym
- 2-(4-Methylphenyl)-1-ethanol Synonym
- 2-(p-Tolyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.19400000000002 g/mol | RDKit | |
| 136.194 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0008 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 244.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DAVFJRVIVZOKKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methylbenzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.52982 | RDKit |
| 1.5298 | RDKit | |
| Molar Refractivity | 41.968800000000016 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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200 ppm
180
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| 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; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
