Back to Search
4-Methyl-4′-Pentyl-1,1′-Biphenyl
CAS: 64835-63-8 | C18H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64835-63-8
Molecular Formula:
C18H22
Molecular Mass:
238.37 g/mol
Names and Synonyms:
4-Methyl-4′-Pentyl-1,1′-Biphenyl
1,1′-Biphenyl, 4-methyl-4′-pentyl-
4-Methyl-4′-pentyl-1,1′-biphenyl
4-Methyl-4′-pentylbiphenyl
1-BB-5
5-BB-1
5-Ph-Ph-1
PP-15
5PP1
1-(4-Methylphenyl)-4-pentyl-benzene
Identifiers:
SMILES:
CCCCCc1ccc(-c2ccc(C)cc2)cc1
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
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 | 238.37 g/mol | CAS Common Chemistry |
| 238.374 g/mol | RDKit | |
| 238.172150704 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 |
| Molar Refractivity | 79.84400000000005 | RDKit |
