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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
Names and Synonyms:
4-(Trans-4-Butylcyclohexyl)Benzonitrile
Benzonitrile, 4-(trans-4-butylcyclohexyl)-
Benzonitrile, 4-(4-butylcyclohexyl)-, trans-
4-(trans-4-Butylcyclohexyl)benzonitrile
trans-4-Butyl-1-(4-cyanophenyl)cyclohexane
p-trans-(4-Butylcyclohexyl)benzonitrile
S 1188
PCH 4
trans-4-Butyl(4′-cyanophenyl)cyclohexane
Identifiers:
SMILES:
CCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
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-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.38 g/mol | CAS Common Chemistry |
| 241.378 g/mol | RDKit | |
| 241.183049736 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 |
| Molar Refractivity | 75.38100000000006 | RDKit |
