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Molecule
4-(Trans-4-Pentylcyclohexyl)Benzonitrile
CAS: 61204-01-1 · C18H25N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61204-01-1
- Molecular Formula
- C18H25N
- Molecular Mass
- 255.40 g/mol
Identifiers
CAS Registry Number
61204-01-1
SMILES
CCCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChI Key
FURZYCFZFBYJBT-JCNLHEQBNA-N
InChI
InChI=1/C18H25N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3/t15-,17-
Names and Synonyms
- 4-(Trans-4-Pentylcyclohexyl)Benzonitrile Systematic Name
- Benzonitrile, 4-(trans-4-pentylcyclohexyl)- Synonym
- Benzonitrile, 4-(4-pentylcyclohexyl)-, trans- Synonym
- 4-(trans-4-Pentylcyclohexyl)benzonitrile Synonym
- Licristal S 1114 Synonym
- trans-4-Pentyl(4-cyanophenyl)cyclohexane Synonym
- trans-4-Pentyl-1-(4-cyanophenyl)cyclohexane Synonym
- S 1114 Synonym
- trans-4-Pentyl(4′-cyanophenyl)cyclohexane Synonym
- 4-(trans-4′-n-Pentylcyclohexyl)-1-cyanobenzene Synonym
- p-trans-4-Pentylcyclohexylbenzonitrile Synonym
- trans-4-Amyl-1-(4-cyanophenyl)cyclohexane Synonym
- 4-Cyano-1-[trans-4-pentylcyclohexyl]benzene Synonym
- trans-4-Pentyl-1-(p-cyanophenyl)cyclohexane Synonym
- PCH 5 Synonym
- 5PCH Synonym
- ZhKM 1098 Synonym
- 1-p-Cyanophenyl-4-pentylcyclohexane Synonym
- 4-(4-Pentylcyclohexyl)benzonitrile Synonym
- p-Pentyl-p′-cyanophenylcyclohexane Synonym
- 4-Pentyl-4′-cyanophenylcyclohexane Synonym
- ZLI 1114 Synonym
- Merck ZLI 1114 Synonym
- trans-4-(4-Pentylcyclohexyl)benzonitrile Synonym
- 5-HB-C Synonym
- CP-5-N Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.40 g/mol | CAS Common Chemistry |
| 255.40499999999997 g/mol | RDKit | |
| 255.405 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C2CCC(CCCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C18H25N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3/t15-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=FURZYCFZFBYJBT-JCNLHEQBNA-N | CAS Common Chemistry |
| Melting Point | 29.7 °C | CAS Common Chemistry |
| Name | 4-(trans-4-Pentylcyclohexyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 5.412380000000005 | RDKit |
| 5.4124 | RDKit | |
| Molar Refractivity | 79.99800000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 255.19869979999999 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 = 255.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H25N.
