Back to Search
V-Hhb-1
CAS: 155041-85-3 | C21H30
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
155041-85-3
Molecular Formula:
C21H30
Molecular Mass:
282.47 g/mol
Names and Synonyms:
V-Hhb-1
Benzene, 1-[(trans,trans)-4′-ethenyl[1,1′-bicyclohexyl]-4-yl]-4-methyl-
Benzene, 1-(4′-ethenyl[1,1′-bicyclohexyl]-4-yl)-4-methyl-, [trans(trans)]-
1-[(trans,trans)-4′-Ethenyl[1,1′-bicyclohexyl]-4-yl]-4-methylbenzene
trans-4-(4-Methylphenyl)-trans-4′-vinylbicyclohexane
CCP-V 1
V-HHB-1
V-Cy-Cy-Ph-1
4-Methylphenyl bicyclohexyl ethylene
(trans,trans)-4-Ethenyl-4′-(4-methylphenyl)-1,1′-bicyclohexane
(trans,trans)-4-Ethenyl-4′-(4-methylphenyl)-1,1′-bicyclohexyl
VCCP1
0d1-Cy-Cy-Ph-1
Identifiers:
SMILES:
C=C[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CC1
InChI:
InChI=1/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3/t17-,19-,20-,21-
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 | 282.47 g/mol | CAS Common Chemistry |
| 282.47100000000006 g/mol | RDKit | |
| 282.23475096 g/mol | RDKit | |
| Canonical SMILES | C=CC1CCC(CC1)C2CCC(C3=CC=C(C=C3)C)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3/t17-,19-,20-,21- | CAS Common Chemistry |
| InChI Key | InChIKey=BCUMFFLWJNKNOU-YSXIEMCBNA-N | CAS Common Chemistry |
| Name | V-HHB-1 | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.261220000000006 | RDKit |
| Molar Refractivity | 91.52300000000007 | RDKit |
