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(Trans,Trans)-4-Pentyl-4′-Propyl-1,1′-Bicyclohexyl
CAS: 92263-41-7 | C20H38
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92263-41-7
Molecular Formula:
C20H38
Molecular Mass:
278.52 g/mol
Names and Synonyms:
(Trans,Trans)-4-Pentyl-4′-Propyl-1,1′-Bicyclohexyl
1,1′-Bicyclohexyl, 4-pentyl-4′-propyl-, (trans,trans)-
(trans,trans)-4-Pentyl-4′-propyl-1,1′-bicyclohexyl
CCH 35
3-HH-5
CC 3-5
CC35
(trans,trans)-4-Pentyl-4′-propyl-1,1′-bicyclohexane
5CC3
3CC5
Identifiers:
SMILES:
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1
InChI:
InChI=1/C20H38/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h17-20H,3-16H2,1-2H3/t17-,18-,19-,20-
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 | 278.52 g/mol | CAS Common Chemistry |
| 278.524 g/mol | RDKit | |
| 278.297351216 g/mol | RDKit | |
| Canonical SMILES | CCCCCC1CCC(CC1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C20H38/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h17-20H,3-16H2,1-2H3/t17-,18-,19-,20- | CAS Common Chemistry |
| InChI Key | InChIKey=KDVKBFMGDZIYON-UBBSCCEANA-N | CAS Common Chemistry |
| Name | (trans,trans)-4-Pentyl-4′-propyl-1,1′-bicyclohexyl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.979600000000008 | RDKit |
| Molar Refractivity | 89.94600000000008 | RDKit |
