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Molecule
4-(Trans-4-Butylcyclohexyl)Benzonitrile
CAS: 61204-00-0 · C17H23N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61204-00-0
- Molecular Formula
- C17H23N
- Molecular Mass
- 241.38 g/mol
Identifiers
CAS Registry Number
61204-00-0
SMILES
CCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChI Key
YYAVXASAKUOZJJ-KOMQPUFPNA-N
InChI
InChI=1/C17H23N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h7-8,11-12,14,16H,2-6,9-10H2,1H3/t14-,16-
Names and Synonyms
- 4-(Trans-4-Butylcyclohexyl)Benzonitrile Systematic Name
- Benzonitrile, 4-(trans-4-butylcyclohexyl)- Synonym
- Benzonitrile, 4-(4-butylcyclohexyl)-, trans- Synonym
- 4-(trans-4-Butylcyclohexyl)benzonitrile Synonym
- trans-4-Butyl-1-(4-cyanophenyl)cyclohexane Synonym
- p-trans-(4-Butylcyclohexyl)benzonitrile Synonym
- S 1188 Synonym
- PCH 4 Synonym
- trans-4-Butyl(4′-cyanophenyl)cyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.38 g/mol | CAS Common Chemistry |
| 241.378 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C2CCC(CCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H23N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h7-8,11-12,14,16H,2-6,9-10H2,1H3/t14-,16- | CAS Common Chemistry |
| InChI Key | InChIKey=YYAVXASAKUOZJJ-KOMQPUFPNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Butylcyclohexyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 5.022280000000005 | RDKit |
| 5.0223 | RDKit | |
| Molar Refractivity | 75.38100000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 241.183049736 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 = 241.38 g/mol. Edit any field — others recompute live.
