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Molecule
Pentylbenzene
CAS: 538-68-1 · C11H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 538-68-1
- Molecular Formula
- C11H16
- Molecular Mass
- 148.25 g/mol
Identifiers
CAS Registry Number
538-68-1
SMILES
CCCCCc1ccccc1
InChI Key
PWATWSYOIIXYMA-UHFFFAOYSA-N
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
Names and Synonyms
- Pentylbenzene Synonym
- Benzene, pentyl- Synonym
- Pentylbenzene Synonym
- Amylbenzene Synonym
- n-Amylbenzene Synonym
- Pentane, 1-phenyl- Synonym
- n-Pentylbenzene Synonym
- 1-Phenylpentane Synonym
- 1-Phenyl-n-pentane Synonym
- NSC 73982 Synonym
- 1-Pentylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.25 g/mol | CAS Common Chemistry |
| 148.249 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8624 g/cm3 @ 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 |
| 3.4193 | RDKit | |
| 3.22 | chempirical lib | |
| Molar Refractivity | 49.67100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 148.125200512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 148.25 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16.
