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Molecule
2-Phenyl-2-Propanol
CAS: 617-94-7 · C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 617-94-7
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
617-94-7
SMILES
CC(C)(O)c1ccccc1
InChI Key
BDCFWIDZNLCTMF-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
Names and Synonyms
- 2-Phenyl-2-Propanol Synonym
- Benzenemethanol, α,α-dimethyl- Synonym
- Benzyl alcohol, α,α-dimethyl- Synonym
- α,α-Dimethylbenzenemethanol Synonym
- α-Cumyl alcohol Synonym
- α,α-Dimethylbenzyl alcohol Synonym
- 2-Propanol, 2-phenyl- Synonym
- Dimethylphenylcarbinol Synonym
- 2-Phenyl-2-propanol Synonym
- Dimethylphenylmethanol Synonym
- 1-Hydroxycumene Synonym
- 2-Phenylisopropanol Synonym
- Phenyldimethylcarbinol Synonym
- 1-Methyl-1-phenylethanol Synonym
- 2-Hydroxy-2-phenylpropane Synonym
- NSC 1261 Synonym
- NSC 212537 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 | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9735 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OC(C=1C=CC=CC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDCFWIDZNLCTMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | 2-Phenyl-2-propanol | 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 | 1.914 | RDKit |
| Molar Refractivity | 41.68680000000002 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 |
| Boiling Point | 202 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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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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Quick conversion
MW = 136.19 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
