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4-(Trans-4-Ethylcyclohexyl)Benzonitrile
CAS: 72928-54-2 | C15H19N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
72928-54-2
Molecular Formula:
C15H19N
Molecular Mass:
213.32 g/mol
Names and Synonyms:
4-(Trans-4-Ethylcyclohexyl)Benzonitrile
Benzonitrile, 4-(trans-4-ethylcyclohexyl)-
Benzonitrile, 4-(4-ethylcyclohexyl)-, trans-
4-(trans-4-Ethylcyclohexyl)benzonitrile
PCH 2
S 1236
trans-4-Ethyl(4-cyanophenyl)cyclohexane
trans-4-Ethyl(4′-cyanophenyl)cyclohexane
1-Cyano-4-(trans-4-ethylcyclohexyl)benzene
2-HB-C
Identifiers:
SMILES:
CC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChI:
InChI=1/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3/t12-,14-
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 | 213.32 g/mol | CAS Common Chemistry |
| 213.32399999999996 g/mol | RDKit | |
| 213.151749608 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C2CCC(CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3/t12-,14- | CAS Common Chemistry |
| InChI Key | InChIKey=BBHJTCADCKZYSO-MQMHXKEQNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Ethylcyclohexyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.242080000000004 | RDKit |
| Molar Refractivity | 66.14700000000005 | RDKit |
