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Molecule
1-Phenyl-2-Propanol
CAS: 698-87-3 · C9H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 698-87-3
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
698-87-3
SMILES
CC(O)Cc1ccccc1
InChI Key
WYTRYIUQUDTGSX-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
Names and Synonyms
- 1-Phenyl-2-Propanol Systematic Name
- Benzeneethanol, α-methyl- Synonym
- Phenethyl alcohol, α-methyl- Synonym
- α-Methylbenzeneethanol Synonym
- Benzyl methyl carbinol Synonym
- 1-Phenyl-2-propanol Synonym
- 2-Propanol, 1-phenyl- Synonym
- α-Methylphenethyl alcohol Synonym
- 2-Hydroxy-1-phenylpropane Synonym
- 3-Phenyl-2-propanol Synonym
- (±)-α-Methylbenzeneethanol Synonym
- (±)-α-Methylphenethyl alcohol Synonym
- (±)-1-Phenylpropan-2-ol Synonym
- 3-Phenyl-2-hydroxypropane Synonym
- NSC 53553 Synonym
- Benzylethyl alcohol 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 | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9988 g/cm3 @ 14.5 °C | CAS Common Chemistry | |
| Boiling Point | 125 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYTRYIUQUDTGSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-67 °C | CAS Common Chemistry |
| Name | 1-Phenyl-2-propanol | 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 | 1.6098999999999999 | RDKit |
| 1.6099 | RDKit | |
| Molar Refractivity | 41.82680000000002 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
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.
