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(Trans,Trans)-4-Butyl-4′-Propyl-1,1′-Bicyclohexyl
CAS: 96624-52-1 | C19H36
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96624-52-1
Molecular Formula:
C19H36
Molecular Mass:
264.50 g/mol
Names and Synonyms:
(Trans,Trans)-4-Butyl-4′-Propyl-1,1′-Bicyclohexyl
1,1′-Bicyclohexyl, 4-butyl-4′-propyl-, (trans,trans)-
(trans,trans)-4-Butyl-4′-propyl-1,1′-bicyclohexyl
CCH 34
trans,trans-4-(4-Propylcyclohexyl)-1-butylcyclohexane
trans-4-Butyl-trans-4′-propylbicyclohexane
3-HH-4
CC 3-4
4HH3
(trans,trans)-4-Butyl-4′-propyl-1,1′-bicyclohexane
4CC3
3CC4
3-CyCy-4
Identifiers:
SMILES:
CCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1
InChI:
InChI=1/C19H36/c1-3-5-7-17-10-14-19(15-11-17)18-12-8-16(6-4-2)9-13-18/h16-19H,3-15H2,1-2H3/t16-,17-,18-,19-
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 | 264.50 g/mol | CAS Common Chemistry |
| 264.4969999999999 g/mol | RDKit | |
| 264.281701152 g/mol | RDKit | |
| Canonical SMILES | CCCCC1CCC(CC1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C19H36/c1-3-5-7-17-10-14-19(15-11-17)18-12-8-16(6-4-2)9-13-18/h16-19H,3-15H2,1-2H3/t16-,17-,18-,19- | CAS Common Chemistry |
| InChI Key | InChIKey=QYGWJCMCLQAINT-VVPTUSLJNA-N | CAS Common Chemistry |
| Name | (trans,trans)-4-Butyl-4′-propyl-1,1′-bicyclohexyl | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.589500000000007 | RDKit |
| Molar Refractivity | 85.32900000000008 | RDKit |
