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Molecule
4-Pentyl-1,1′-Biphenyl
CAS: 7116-96-3 · C17H20
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7116-96-3
- Molecular Formula
- C17H20
- Molecular Mass
- 224.35 g/mol
Identifiers
CAS Registry Number
7116-96-3
SMILES
CCCCCc1ccc(-c2ccccc2)cc1
InChI Key
IFUOTAQBVGAZPR-UHFFFAOYSA-N
InChI
InChI=1S/C17H20/c1-2-3-5-8-15-11-13-17(14-12-15)16-9-6-4-7-10-16/h4,6-7,9-14H,2-3,5,8H2,1H3
Names and Synonyms
- 4-Pentyl-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4-pentyl- Synonym
- Biphenyl, 4-pentyl- Synonym
- 4-Pentyl-1,1′-biphenyl Synonym
- 4-Pentylbiphenyl Synonym
- p-Amylbiphenyl Synonym
- 1-Pentyl-4-phenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.35 g/mol | CAS Common Chemistry |
| 224.347 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=CC(=CC2)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H20/c1-2-3-5-8-15-11-13-17(14-12-15)16-9-6-4-7-10-16/h4,6-7,9-14H,2-3,5,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IFUOTAQBVGAZPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9-10.5 °C | CAS Common Chemistry |
| Name | 4-Pentyl-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.086300000000004 | RDKit |
| 5.0863 | RDKit | |
| Molar Refractivity | 75.10700000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 224.15650064 g/mol | RDKit |
| Boiling Point | 142 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 224.35 g/mol. Edit any field — others recompute live.
