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4-[Trans-4-(1E)-1-Propen-1-Ylcyclohexyl]Benzonitrile
CAS: 96184-40-6 | C16H19N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96184-40-6
Molecular Formula:
C16H19N
Molecular Mass:
225.34 g/mol
Names and Synonyms:
4-[Trans-4-(1E)-1-Propen-1-Ylcyclohexyl]Benzonitrile
Benzonitrile, 4-[trans-4-(1E)-1-propen-1-ylcyclohexyl]-
Benzonitrile, 4-[4-(1-propenyl)cyclohexyl]-, [1α,4β(E)]-
Benzonitrile, 4-[trans-4-(1E)-1-propenylcyclohexyl]-
4-[trans-4-(1E)-1-Propen-1-ylcyclohexyl]benzonitrile
4-[trans-4-(trans-1-Propenyl)cyclohexyl]-1-cyanobenzene
Identifiers:
SMILES:
C/C=C/[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChI:
InChI=1/C16H19N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2-3,6-7,10-11,13,15H,4-5,8-9H2,1H3/b3-2+/t13-,15-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 |
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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 | 225.34 g/mol | CAS Common Chemistry |
| 225.33499999999998 g/mol | RDKit | |
| 225.151749608 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C2CCC(C=CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C16H19N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2-3,6-7,10-11,13,15H,4-5,8-9H2,1H3/b3-2+/t13-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=WFVBLRKVRNUULX-AXEKWBSNNA-N | CAS Common Chemistry |
| Name | 4-[trans-4-(1E)-1-Propen-1-ylcyclohexyl]benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 4.408180000000003 | RDKit |
| Molar Refractivity | 70.67000000000004 | RDKit |
