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Molecule
4-(Trans-4-Propylcyclohexyl)Benzonitrile
CAS: 61203-99-4 · C16H21N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61203-99-4
- Molecular Formula
- C16H21N
- Molecular Mass
- 227.35 g/mol
Identifiers
CAS Registry Number
61203-99-4
SMILES
CCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChI Key
XXUSEPRYHRDKFV-CTYIDZIINA-N
InChI
InChI=1/C16H21N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3/t13-,15-
Names and Synonyms
- 4-(Trans-4-Propylcyclohexyl)Benzonitrile Systematic Name
- Benzonitrile, 4-(trans-4-propylcyclohexyl)- Synonym
- Benzonitrile, 4-(4-propylcyclohexyl)-, trans- Synonym
- 4-(trans-4-Propylcyclohexyl)benzonitrile Synonym
- trans-4-(4-Propylcyclohexyl)benzonitrile Synonym
- Licristal S 1103 Synonym
- trans-4-Propyl(4-cyanophenyl)cyclohexane Synonym
- trans-4-Propyl-1-(4-cyanophenyl)cyclohexane Synonym
- S 1103 Synonym
- PCH 3 Synonym
- 4-(trans-4-n-Propylcyclohexyl)-1-cyanobenzene Synonym
- p-trans-4-Propylcyclohexylbenzonitrile Synonym
- 4-(4-trans-Propylcyclohexyl)benzonitrile Synonym
- ZhKM 1097 Synonym
- 1-(p-Cyanophenyl)-4-propylcyclohexane Synonym
- 4-(trans-4-Propylcyclohexyl)-1-cyanobenzene Synonym
- 3-HB-C Synonym
- CP-3-N Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.35 g/mol | CAS Common Chemistry |
| 227.35099999999997 g/mol | RDKit | |
| 227.351 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C16H21N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3/t13-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=XXUSEPRYHRDKFV-CTYIDZIINA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Propylcyclohexyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.632180000000004 | RDKit |
| 4.6322 | RDKit | |
| Molar Refractivity | 70.76400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 227.167399672 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.
External Resources
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MW = 227.35 g/mol. Edit any field — others recompute live.
