Back to Search
Molecule
1-Methyl-4-[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]Benzene
CAS: 84656-75-7 · C22H34
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84656-75-7
- Molecular Formula
- C22H34
- Molecular Mass
- 298.51 g/mol
Identifiers
CAS Registry Number
84656-75-7
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CC1
InChI Key
SDESCXGEQILYTQ-XHPGVBHPNA-N
InChI
InChI=1/C22H34/c1-3-4-18-7-11-20(12-8-18)22-15-13-21(14-16-22)19-9-5-17(2)6-10-19/h5-6,9-10,18,20-22H,3-4,7-8,11-16H2,1-2H3/t18-,20-,21-,22-
Names and Synonyms
- 1-Methyl-4-[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]Benzene Systematic Name
- Benzene, 1-methyl-4-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]- Synonym
- Benzene, 1-methyl-4-(4′-propyl[1,1′-bicyclohexyl]-4-yl)-, [trans(trans)]- Synonym
- 1-Methyl-4-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]benzene Synonym
- 3-HHB-1 Synonym
- CCP 3-1 Synonym
- 3-Cy-Cy-Ph-1 Synonym
- CCP31 Synonym
- (trans,trans)-4-(4-Methylphenyl)-4′-propyl-1,1′-bicyclohexyl Synonym
- 3CCP1 Synonym
- (trans,trans)-4-(4′-Propyl-1,1′-bicyclohexyl-4-yl)-1-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.51 g/mol | CAS Common Chemistry |
| 298.5140000000001 g/mol | RDKit | |
| 298.514 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1C)C2CCC(CC2)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C22H34/c1-3-4-18-7-11-20(12-8-18)22-15-13-21(14-16-22)19-9-5-17(2)6-10-19/h5-6,9-10,18,20-22H,3-4,7-8,11-16H2,1-2H3/t18-,20-,21-,22- | CAS Common Chemistry |
| InChI Key | InChIKey=SDESCXGEQILYTQ-XHPGVBHPNA-N | CAS Common Chemistry |
| Name | 1-Methyl-4-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 6.8753200000000065 | RDKit |
| 6.8753 | RDKit | |
| 7.02 | chempirical lib | |
| Molar Refractivity | 96.23400000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 298.266051088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 298.51 g/mol. Edit any field — others recompute live.
