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Molecule
(Trans,Trans)-4-Ethyl-4′-Propyl-1,1′-Bicyclohexyl
CAS: 96624-41-8 · C17H32
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96624-41-8
- Molecular Formula
- C17H32
- Molecular Mass
- 236.44 g/mol
Identifiers
CAS Registry Number
96624-41-8
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](CC)CC2)CC1
InChI Key
KORMYSCDCHFFMN-GARHLSDINA-N
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-
Names and Synonyms
- (Trans,Trans)-4-Ethyl-4′-Propyl-1,1′-Bicyclohexyl Systematic Name
- 1,1′-Bicyclohexyl, 4-ethyl-4′-propyl-, (trans,trans)- Synonym
- (trans,trans)-4-Ethyl-4′-propyl-1,1′-bicyclohexyl Synonym
- 2-HH-3 Synonym
- 3-HH-2 Synonym
- CCH 23 Synonym
- CC32 Synonym
- (trans,trans)-4-Ethyl-4′-propyl-1,1′-bicyclohexane Synonym
- 3-Cy-Cy-2 Synonym
- CC-2-3 Synonym
- 3CC2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.44 g/mol | CAS Common Chemistry |
| 236.44299999999993 g/mol | RDKit | |
| 236.443 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 |
| 5.8093 | RDKit | |
| 6.39 | chempirical lib | |
| Molar Refractivity | 76.09500000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 236.25040102399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 236.44 g/mol. Edit any field — others recompute live.
