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(Trans,Trans)-4-Butyl-4′-Ethenyl-1,1′-Bicyclohexyl
CAS: 153429-47-1 | C18H32
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
153429-47-1
Molecular Formula:
C18H32
Molecular Mass:
248.45 g/mol
Names and Synonyms:
(Trans,Trans)-4-Butyl-4′-Ethenyl-1,1′-Bicyclohexyl
1,1′-Bicyclohexyl, 4-butyl-4′-ethenyl-, (trans,trans)-
(trans,trans)-4-Butyl-4′-ethenyl-1,1′-bicyclohexyl
V-HH-4
CC-4-V
4-HH-V
(trans,trans)-4-Butyl-4′-ethenyl-1,1′-bicyclohexane
Identifiers:
SMILES:
C=C[C@H]1CC[C@H]([C@H]2CC[C@H](CCCC)CC2)CC1
InChI:
InChI=1/C18H32/c1-3-5-6-16-9-13-18(14-10-16)17-11-7-15(4-2)8-12-17/h4,15-18H,2-3,5-14H2,1H3/t15-,16-,17-,18-
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 | 248.45 g/mol | CAS Common Chemistry |
| 248.4539999999999 g/mol | RDKit | |
| 248.25040102399998 g/mol | RDKit | |
| Canonical SMILES | C=CC1CCC(CC1)C2CCC(CCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C18H32/c1-3-5-6-16-9-13-18(14-10-16)17-11-7-15(4-2)8-12-17/h4,15-18H,2-3,5-14H2,1H3/t15-,16-,17-,18- | CAS Common Chemistry |
| InChI Key | InChIKey=HNJLLLQZSIESBM-OPMHRUBENA-N | CAS Common Chemistry |
| Name | (trans,trans)-4-Butyl-4′-ethenyl-1,1′-bicyclohexyl | 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 | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.975400000000006 | RDKit |
| Molar Refractivity | 80.61800000000007 | RDKit |
