Back to Search
1-Ethoxy-4-(Trans-4-Pentylcyclohexyl)Benzene
CAS: 84540-32-9 | C19H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84540-32-9
Molecular Formula:
C19H30O
Molecular Mass:
274.45 g/mol
Names and Synonyms:
1-Ethoxy-4-(Trans-4-Pentylcyclohexyl)Benzene
Benzene, 1-ethoxy-4-(trans-4-pentylcyclohexyl)-
Benzene, 1-ethoxy-4-(4-pentylcyclohexyl)-, trans-
1-Ethoxy-4-(trans-4-pentylcyclohexyl)benzene
trans-1-Pentyl-4-(p-ethoxyphenyl)cyclohexane
trans-1-(p-Ethoxyphenyl)-4-pentylcyclohexane
5-HB-O2
(trans)-4-Ethoxy-1-(4-pentylcyclohexyl)benzene
(trans)-1-(4-Ethoxyphenyl)-4-pentylcyclohexane
Identifiers:
SMILES:
CCCCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1
InChI:
InChI=1/C19H30O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20-4-2/h12-17H,3-11H2,1-2H3/t16-,17-
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 | 274.45 g/mol | CAS Common Chemistry |
| 274.44800000000004 g/mol | RDKit | |
| 274.22966558 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)C2CCC(CCCCC)CC2)CC | CAS Common Chemistry |
| InChI | InChI=1/C19H30O/c1-3-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20-4-2/h12-17H,3-11H2,1-2H3/t16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=GJHKWLSRHNWTAN-QAQDUYKDNA-N | CAS Common Chemistry |
| Name | 1-Ethoxy-4-(trans-4-pentylcyclohexyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.939400000000006 | RDKit |
| Molar Refractivity | 86.45200000000007 | RDKit |
