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Molecule
1-Phenyl-1-Pentanol
CAS: 583-03-9 · C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 583-03-9
- Molecular Formula
- C11H16O
- Molecular Mass
- 164.25 g/mol
Identifiers
CAS Registry Number
583-03-9
SMILES
CCCCC(O)c1ccccc1
InChI Key
OVGORFFCBUIFIA-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3
Names and Synonyms
- 1-Phenyl-1-Pentanol Systematic Name
- Benzenemethanol, α-butyl- Synonym
- Benzyl alcohol, α-butyl- Synonym
- α-Butylbenzenemethanol Synonym
- 1-Pentanol, 1-phenyl- Synonym
- 1-Phenylpentanol Synonym
- 1-Phenyl-1-hydroxy-n-pentane Synonym
- 1-Phenyl-1-pentanol Synonym
- 1-Phenyl-1-hydroxy-n-pentane Synonym
- Fenipentol Synonym
- α-Butylbenzyl alcohol Synonym
- Phenylbutylcarbinol Synonym
- Pancoral Synonym
- 1-Phenyl-1-hydroxypentane Synonym
- (±)-1-Phenyl-1-pentanol Synonym
- (±)-α-Butylbenzyl alcohol Synonym
- Ph BC Synonym
- PC 1 Synonym
- NSC 8478 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.966 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Boiling Point | 123.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=1C=CC=CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVGORFFCBUIFIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 1-Phenyl-1-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.9102000000000015 | RDKit |
| 2.9102 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 50.92680000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 164.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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Quick conversion
MW = 164.25 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O.
