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(Trans,Trans)-4-Ethyl-4′-Propyl-1,1′-Bicyclohexyl
CAS: 96624-41-8 | C17H32
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96624-41-8
Molecular Formula:
C17H32
Molecular Mass:
236.44 g/mol
Names and Synonyms:
(Trans,Trans)-4-Ethyl-4′-Propyl-1,1′-Bicyclohexyl
1,1′-Bicyclohexyl, 4-ethyl-4′-propyl-, (trans,trans)-
(trans,trans)-4-Ethyl-4′-propyl-1,1′-bicyclohexyl
2-HH-3
3-HH-2
CCH 23
CC32
(trans,trans)-4-Ethyl-4′-propyl-1,1′-bicyclohexane
3-Cy-Cy-2
CC-2-3
3CC2
Identifiers:
SMILES:
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](CC)CC2)CC1
InChI:
InChI=1/C17H32/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-
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 | 236.44 g/mol | CAS Common Chemistry |
| 236.44299999999993 g/mol | RDKit | |
| 236.25040102399998 g/mol | RDKit | |
| Canonical SMILES | CCCC1CCC(CC1)C2CCC(CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H32/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=KORMYSCDCHFFMN-GARHLSDINA-N | CAS Common Chemistry |
| Name | (trans,trans)-4-Ethyl-4′-propyl-1,1′-bicyclohexyl | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.809300000000006 | RDKit |
| Molar Refractivity | 76.09500000000007 | RDKit |
