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Molecule
4-Hexyl-1,1′-Biphenyl
CAS: 59662-31-6 · C18H22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59662-31-6
- Molecular Formula
- C18H22
- Molecular Mass
- 238.37 g/mol
Identifiers
CAS Registry Number
59662-31-6
SMILES
CCCCCCc1ccc(-c2ccccc2)cc1
InChI Key
XRPVQXPWEVJKTN-UHFFFAOYSA-N
InChI
InChI=1S/C18H22/c1-2-3-4-6-9-16-12-14-18(15-13-16)17-10-7-5-8-11-17/h5,7-8,10-15H,2-4,6,9H2,1H3
Names and Synonyms
- 4-Hexyl-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4-hexyl- Synonym
- Biphenyl, 4-hexyl- Synonym
- 4-Hexyl-1,1′-biphenyl Synonym
- 4-Hexylbiphenyl Synonym
- 1-Hexyl-4-phenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.37 g/mol | CAS Common Chemistry |
| 238.37400000000002 g/mol | RDKit | |
| 238.374 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0152 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=CC(=CC2)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H22/c1-2-3-4-6-9-16-12-14-18(15-13-16)17-10-7-5-8-11-17/h5,7-8,10-15H,2-4,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRPVQXPWEVJKTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | 4-Hexyl-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.476400000000005 | RDKit |
| 5.4764 | RDKit | |
| Molar Refractivity | 79.72400000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 238.172150704 g/mol | RDKit |
| Boiling Point | 175-176 °C @ 3 Torr | CAS Common Chemistry |
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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MW = 238.37 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H22.
