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Cyclohexanecarboxylic Acid, 4-Butyl-, 4-Ethoxyphenyl Ester, Trans-
CAS: 67589-47-3 | C19H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67589-47-3
Molecular Formula:
C19H28O3
Molecular Mass:
304.43 g/mol
Names and Synonyms:
Cyclohexanecarboxylic Acid, 4-Butyl-, 4-Ethoxyphenyl Ester, Trans-
Cyclohexanecarboxylic acid, 4-butyl-, 4-ethoxyphenyl ester, trans-
4-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate
4-Ethoxyphenyl trans-4-butylcyclohexylcarboxylate
p-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate
trans-4-Butyl-(4-ethoxyphenyl)cyclohexanecarboxylate
trans-4-Ethoxyphenyl 4-butylcyclohexane-1-carboxylate
4-Ethoxyphenyl trans-4-butylcyclohexylcarboxylate
4-Ethoxyphenyl trans-4-butylcyclohexane-1-carboxylate
4-HEB-O2
4-Ethoxyphenyl 4-butylcyclohexanecarboxylate
Identifiers:
SMILES:
CCCC[C@H]1CC[C@H](C(=O)Oc2ccc(OCC)cc2)CC1
InChI:
InChI=1/C19H28O3/c1-3-5-6-15-7-9-16(10-8-15)19(20)22-18-13-11-17(12-14-18)21-4-2/h11-16H,3-10H2,1-2H3/t15-,16-
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 | 304.43 g/mol | CAS Common Chemistry |
| 304.43000000000006 g/mol | RDKit | |
| 304.20384475599997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(OCC)C=C1)C2CCC(CCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C19H28O3/c1-3-5-6-15-7-9-16(10-8-15)19(20)22-18-13-11-17(12-14-18)21-4-2/h11-16H,3-10H2,1-2H3/t15-,16- | CAS Common Chemistry |
| InChI Key | InChIKey=JAYBMJPZPJBTQZ-WKILWMFINA-N | CAS Common Chemistry |
| Name | Cyclohexanecarboxylic acid, 4-butyl-, 4-ethoxyphenyl ester, trans- | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 4.987300000000005 | RDKit |
| Molar Refractivity | 88.21900000000007 | RDKit |
