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4-(Trans-4-Pentylcyclohexyl)Benzonitrile
CAS: 61204-01-1 | C18H25N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
61204-01-1
Molecular Formula:
C18H25N
Molecular Mass:
255.40 g/mol
Names and Synonyms:
4-(Trans-4-Pentylcyclohexyl)Benzonitrile
Benzonitrile, 4-(trans-4-pentylcyclohexyl)-
Benzonitrile, 4-(4-pentylcyclohexyl)-, trans-
4-(trans-4-Pentylcyclohexyl)benzonitrile
Licristal S 1114
trans-4-Pentyl(4-cyanophenyl)cyclohexane
trans-4-Pentyl-1-(4-cyanophenyl)cyclohexane
S 1114
trans-4-Pentyl(4′-cyanophenyl)cyclohexane
4-(trans-4′-n-Pentylcyclohexyl)-1-cyanobenzene
p-trans-4-Pentylcyclohexylbenzonitrile
trans-4-Amyl-1-(4-cyanophenyl)cyclohexane
4-Cyano-1-[trans-4-pentylcyclohexyl]benzene
trans-4-Pentyl-1-(p-cyanophenyl)cyclohexane
PCH 5
5PCH
ZhKM 1098
1-p-Cyanophenyl-4-pentylcyclohexane
4-(4-Pentylcyclohexyl)benzonitrile
p-Pentyl-p′-cyanophenylcyclohexane
4-Pentyl-4′-cyanophenylcyclohexane
ZLI 1114
Merck ZLI 1114
trans-4-(4-Pentylcyclohexyl)benzonitrile
5-HB-C
CP-5-N
Identifiers:
SMILES:
CCCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChI:
InChI=1/C18H25N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3/t15-,17-
Key Properties
Melting Point
29.7 °C
CAS Common Chemistry
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 | 255.40 g/mol | CAS Common Chemistry |
| 255.40499999999997 g/mol | RDKit | |
| 255.19869979999999 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C2CCC(CCCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C18H25N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3/t15-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=FURZYCFZFBYJBT-JCNLHEQBNA-N | CAS Common Chemistry |
| Melting Point | 29.7 °C | CAS Common Chemistry |
| Name | 4-(trans-4-Pentylcyclohexyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 5.412380000000005 | RDKit |
| Molar Refractivity | 79.99800000000006 | RDKit |
