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1-Ethoxy-4-(Trans-4-Propylcyclohexyl)Benzene
CAS: 80944-44-1 | C17H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80944-44-1
Molecular Formula:
C17H26O
Molecular Mass:
246.39 g/mol
Names and Synonyms:
1-Ethoxy-4-(Trans-4-Propylcyclohexyl)Benzene
Benzene, 1-ethoxy-4-(trans-4-propylcyclohexyl)-
Benzene, 1-ethoxy-4-(4-propylcyclohexyl)-, trans-
1-Ethoxy-4-(trans-4-propylcyclohexyl)benzene
4-(trans-4-Propylcyclohexyl)-1-ethoxybenzene
trans-1-Ethoxy-4-(4-propylcyclohexyl)benzene
4-(trans-4-Propylcyclohexyl)ethoxybenzene
4-(trans-4-n-Propylcyclohexyl)ethoxybenzene
trans-1-(p-Ethoxyphenyl)-4-propylcyclohexane
PEC
trans-4-Propyl-1-(4-ethoxyphenyl)cyclohexane
PCH 3O2
4-Ethoxy-1-(trans-4-propylcyclohexyl)benzene
trans-4-(4-Ethoxyphenyl)-1-propylcyclohexane
3-HB-O2
CP-3-O2
(trans)-4-Ethoxy-1-(4-propylcyclohexyl)benzene
(trans)-1-(4-Ethoxyphenyl)-4-propylcyclohexane
3CPO2
Identifiers:
SMILES:
CCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1
InChI:
InChI=1/C17H26O/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18-4-2/h10-15H,3-9H2,1-2H3/t14-,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 | 246.39 g/mol | CAS Common Chemistry |
| 246.39399999999995 g/mol | RDKit | |
| 246.198365452 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)C2CCC(CCC)CC2)CC | CAS Common Chemistry |
| InChI | InChI=1/C17H26O/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18-4-2/h10-15H,3-9H2,1-2H3/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=OXBRRUNAAVNTOZ-SHTZXODSNA-N | CAS Common Chemistry |
| Name | 1-Ethoxy-4-(trans-4-propylcyclohexyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.159200000000005 | RDKit |
| Molar Refractivity | 77.21800000000006 | RDKit |
