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Molecule
Cyclohexanecarboxylic Acid, 4-Butyl-, 4-Ethoxyphenyl Ester, Trans-
CAS: 67589-47-3 · C19H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67589-47-3
- Molecular Formula
- C19H28O3
- Molecular Mass
- 304.43 g/mol
Identifiers
CAS Registry Number
67589-47-3
SMILES
CCCC[C@H]1CC[C@H](C(=O)Oc2ccc(OCC)cc2)CC1
InChI Key
JAYBMJPZPJBTQZ-WKILWMFINA-N
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-
Names and Synonyms
- Cyclohexanecarboxylic Acid, 4-Butyl-, 4-Ethoxyphenyl Ester, Trans- Synonym
- Cyclohexanecarboxylic acid, 4-butyl-, 4-ethoxyphenyl ester, trans- Synonym
- 4-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate Synonym
- 4-Ethoxyphenyl trans-4-butylcyclohexylcarboxylate Synonym
- p-Ethoxyphenyl trans-4-butylcyclohexanecarboxylate Synonym
- trans-4-Butyl-(4-ethoxyphenyl)cyclohexanecarboxylate Synonym
- trans-4-Ethoxyphenyl 4-butylcyclohexane-1-carboxylate Synonym
- 4-Ethoxyphenyl trans-4-butylcyclohexylcarboxylate Synonym
- 4-Ethoxyphenyl trans-4-butylcyclohexane-1-carboxylate Synonym
- 4-HEB-O2 Synonym
- 4-Ethoxyphenyl 4-butylcyclohexanecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.43 g/mol | CAS Common Chemistry |
| 304.43000000000006 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 |
| 4.9873 | RDKit | |
| 4.93 | chempirical lib | |
| Molar Refractivity | 88.21900000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 304.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 304.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H28O3.
