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4-(Trans-4-Propylcyclohexyl)Benzonitrile
CAS: 61203-99-4 | C16H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61203-99-4
Molecular Formula:
C16H21N
Molecular Mass:
227.35 g/mol
Names and Synonyms:
4-(Trans-4-Propylcyclohexyl)Benzonitrile
Benzonitrile, 4-(trans-4-propylcyclohexyl)-
Benzonitrile, 4-(4-propylcyclohexyl)-, trans-
4-(trans-4-Propylcyclohexyl)benzonitrile
trans-4-(4-Propylcyclohexyl)benzonitrile
Licristal S 1103
trans-4-Propyl(4-cyanophenyl)cyclohexane
trans-4-Propyl-1-(4-cyanophenyl)cyclohexane
S 1103
PCH 3
4-(trans-4-n-Propylcyclohexyl)-1-cyanobenzene
p-trans-4-Propylcyclohexylbenzonitrile
4-(4-trans-Propylcyclohexyl)benzonitrile
ZhKM 1097
1-(p-Cyanophenyl)-4-propylcyclohexane
4-(trans-4-Propylcyclohexyl)-1-cyanobenzene
3-HB-C
CP-3-N
Identifiers:
SMILES:
CCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
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-
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 | 227.35 g/mol | CAS Common Chemistry |
| 227.35099999999997 g/mol | RDKit | |
| 227.167399672 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 |
| Molar Refractivity | 70.76400000000005 | RDKit |
