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Molecule
(Trans,Trans)-4-Butyl-4′-Propyl-1,1′-Bicyclohexyl
CAS: 96624-52-1 · C19H36
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96624-52-1
- Molecular Formula
- C19H36
- Molecular Mass
- 264.50 g/mol
Identifiers
CAS Registry Number
96624-52-1
SMILES
CCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1
InChI Key
QYGWJCMCLQAINT-VVPTUSLJNA-N
InChI
InChI=1/C19H36/c1-3-5-7-17-10-14-19(15-11-17)18-12-8-16(6-4-2)9-13-18/h16-19H,3-15H2,1-2H3/t16-,17-,18-,19-
Names and Synonyms
- (Trans,Trans)-4-Butyl-4′-Propyl-1,1′-Bicyclohexyl Systematic Name
- 1,1′-Bicyclohexyl, 4-butyl-4′-propyl-, (trans,trans)- Synonym
- (trans,trans)-4-Butyl-4′-propyl-1,1′-bicyclohexyl Synonym
- CCH 34 Synonym
- trans,trans-4-(4-Propylcyclohexyl)-1-butylcyclohexane Synonym
- trans-4-Butyl-trans-4′-propylbicyclohexane Synonym
- 3-HH-4 Synonym
- CC 3-4 Synonym
- 4HH3 Synonym
- (trans,trans)-4-Butyl-4′-propyl-1,1′-bicyclohexane Synonym
- 4CC3 Synonym
- 3CC4 Synonym
- 3-CyCy-4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.50 g/mol | CAS Common Chemistry |
| 264.4969999999999 g/mol | RDKit | |
| 264.497 g/mol | RDKit | |
| Canonical SMILES | CCCCC1CCC(CC1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C19H36/c1-3-5-7-17-10-14-19(15-11-17)18-12-8-16(6-4-2)9-13-18/h16-19H,3-15H2,1-2H3/t16-,17-,18-,19- | CAS Common Chemistry |
| InChI Key | InChIKey=QYGWJCMCLQAINT-VVPTUSLJNA-N | CAS Common Chemistry |
| Name | (trans,trans)-4-Butyl-4′-propyl-1,1′-bicyclohexyl | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.589500000000007 | RDKit |
| 6.5895 | RDKit | |
| 7.17 | chempirical lib | |
| Molar Refractivity | 85.32900000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 264.281701152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 264.50 g/mol. Edit any field — others recompute live.
