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4-(Trans-4-Ethylcyclohexyl)Benzoic Acid
CAS: 87592-41-4 | C15H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87592-41-4
Molecular Formula:
C15H20O2
Molecular Mass:
232.32 g/mol
Names and Synonyms:
4-(Trans-4-Ethylcyclohexyl)Benzoic Acid
Benzoic acid, 4-(trans-4-ethylcyclohexyl)-
Benzoic acid, 4-(4-ethylcyclohexyl)-, trans-
4-(trans-4-Ethylcyclohexyl)benzoic acid
Identifiers:
SMILES:
CC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1
InChI:
InChI=1/C15H20O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h7-12H,2-6H2,1H3,(H,16,17)/t11-,12-
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 | 232.32 g/mol | CAS Common Chemistry |
| 232.32299999999995 g/mol | RDKit | |
| 232.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C2CCC(CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C15H20O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h7-12H,2-6H2,1H3,(H,16,17)/t11-,12- | CAS Common Chemistry |
| InChI Key | InChIKey=DUJHWZDXZFNEKU-HAQNSBGRNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Ethylcyclohexyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.068600000000003 | RDKit |
| Molar Refractivity | 68.39130000000004 | RDKit |
