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Molecule
(Trans,Trans)-4-Butyl-4′-Ethenyl-1,1′-Bicyclohexyl
CAS: 153429-47-1 · C18H32
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 153429-47-1
- Molecular Formula
- C18H32
- Molecular Mass
- 248.45 g/mol
Identifiers
CAS Registry Number
153429-47-1
SMILES
C=C[C@H]1CC[C@H]([C@H]2CC[C@H](CCCC)CC2)CC1
InChI Key
HNJLLLQZSIESBM-OPMHRUBENA-N
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-
Names and Synonyms
- (Trans,Trans)-4-Butyl-4′-Ethenyl-1,1′-Bicyclohexyl Systematic Name
- 1,1′-Bicyclohexyl, 4-butyl-4′-ethenyl-, (trans,trans)- Synonym
- (trans,trans)-4-Butyl-4′-ethenyl-1,1′-bicyclohexyl Synonym
- V-HH-4 Synonym
- CC-4-V Synonym
- 4-HH-V Synonym
- (trans,trans)-4-Butyl-4′-ethenyl-1,1′-bicyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.45 g/mol | CAS Common Chemistry |
| 248.4539999999999 g/mol | RDKit | |
| 248.454 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 |
| 5.9754 | RDKit | |
| 6.42 | chempirical lib | |
| Molar Refractivity | 80.61800000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 248.25040102399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 248.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H32.
