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Molecule
4-(Trans-4-Ethylcyclohexyl)Benzoic Acid
CAS: 87592-41-4 · C15H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87592-41-4
- Molecular Formula
- C15H20O2
- Molecular Mass
- 232.32 g/mol
Identifiers
CAS Registry Number
87592-41-4
SMILES
CC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1
InChI Key
DUJHWZDXZFNEKU-HAQNSBGRNA-N
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-
Names and Synonyms
- 4-(Trans-4-Ethylcyclohexyl)Benzoic Acid Systematic Name
- Benzoic acid, 4-(trans-4-ethylcyclohexyl)- Synonym
- Benzoic acid, 4-(4-ethylcyclohexyl)-, trans- Synonym
- 4-(trans-4-Ethylcyclohexyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.32 g/mol | CAS Common Chemistry |
| 232.32299999999995 g/mol | RDKit | |
| 232.323 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 |
| 4.0686 | RDKit | |
| Molar Refractivity | 68.39130000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 232.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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.
External Resources
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MW = 232.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O2.
