Back to Search
Pentylbenzene
CAS: 538-68-1 | C11H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
538-68-1
Molecular Formula:
C11H16
Molecular Weight:
148.249 g/mol
Names and Synonyms:
Pentylbenzene
Benzene, pentyl-
Pentylbenzene
Amylbenzene
n-Amylbenzene
Pentane, 1-phenyl-
n-Pentylbenzene
1-Phenylpentane
1-Phenyl-n-pentane
NSC 73982
1-Pentylbenzene
Identifiers:
SMILES:
CCCCCc1ccccc1
InChI:
InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3
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
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Donors | 0 count | RDKit |
| Hydrogen Bond Acceptors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.4193000000000024 | RDKit |
| molecular_mass | 148.25 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-boiling-point | 205.4 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)CCCCC None | Legacy Database |
| cas-density | 0.8624 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PWATWSYOIIXYMA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -75 °C None | Legacy Database |
| cas-name | Pentylbenzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 49.67100000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.249 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.125200512 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
