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Molecule
4-Methyl-4′-Pentyl-1,1′-Biphenyl
CAS: 64835-63-8 · C18H22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64835-63-8
- Molecular Formula
- C18H22
- Molecular Mass
- 238.37 g/mol
Identifiers
CAS Registry Number
64835-63-8
SMILES
CCCCCc1ccc(-c2ccc(C)cc2)cc1
InChI Key
ZGBOHJUSTPZQPL-UHFFFAOYSA-N
InChI
InChI=1S/C18H22/c1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3
Names and Synonyms
- 4-Methyl-4′-Pentyl-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4-methyl-4′-pentyl- Synonym
- 4-Methyl-4′-pentyl-1,1′-biphenyl Synonym
- 4-Methyl-4′-pentylbiphenyl Synonym
- 1-BB-5 Synonym
- 5-BB-1 Synonym
- 5-Ph-Ph-1 Synonym
- PP-15 Synonym
- 5PP1 Synonym
- 1-(4-Methylphenyl)-4-pentyl-benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.37 g/mol | CAS Common Chemistry |
| 238.374 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1C=2C=CC(=CC2)CCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22/c1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGBOHJUSTPZQPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-4′-pentyl-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 5.394720000000005 | RDKit |
| 5.3947 | RDKit | |
| Molar Refractivity | 79.84400000000005 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 238.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H22.
