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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
Names and Synonyms:
1-Phenyl-1-Pentanol
Benzenemethanol, α-butyl-
Benzyl alcohol, α-butyl-
α-Butylbenzenemethanol
1-Pentanol, 1-phenyl-
1-Phenylpentanol
1-Phenyl-1-hydroxy-n-pentane
1-Phenyl-1-pentanol
1-Phenyl-1-hydroxy-n-pentane
Fenipentol
α-Butylbenzyl alcohol
Phenylbutylcarbinol
Pancoral
1-Phenyl-1-hydroxypentane
(±)-1-Phenyl-1-pentanol
(±)-α-Butylbenzyl alcohol
Ph BC
PC 1
NSC 8478
Identifiers:
SMILES:
CCCCC(O)c1ccccc1
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
Key Properties
Boiling Point
123.5 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| 164.120115132 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.966 g/cm3 @ Temp: 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 |
| Molar Refractivity | 50.92680000000004 | RDKit |
