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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 Mass:
148.25 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
Key Properties
Boiling Point
205.4 °C
CAS Common Chemistry
Melting Point
-75 °C
CAS Common Chemistry
Density
0.86 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 | 148.25 g/mol | CAS Common Chemistry |
| 148.249 g/mol | RDKit | |
| 148.125200512 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8624 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 205.4 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=PWATWSYOIIXYMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75 °C | CAS Common Chemistry |
| Name | Pentylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4193000000000024 | RDKit |
| Molar Refractivity | 49.67100000000004 | RDKit |
