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Molecule
4-(Trans-4-Pentylcyclohexyl)Benzoic Acid
CAS: 65355-30-8 · C18H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65355-30-8
- Molecular Formula
- C18H26O2
- Molecular Mass
- 274.40 g/mol
Identifiers
CAS Registry Number
65355-30-8
SMILES
CCCCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1
InChI Key
YXKKMVGGPRVHIL-SHTZXODSNA-N
InChI
InChI=1/C18H26O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h10-15H,2-9H2,1H3,(H,19,20)/t14-,15-
Names and Synonyms
- 4-(Trans-4-Pentylcyclohexyl)Benzoic Acid Synonym
- Benzoic acid, 4-(trans-4-pentylcyclohexyl)- Synonym
- Benzoic acid, 4-(4-pentylcyclohexyl)-, trans- Synonym
- 4-(trans-4-Pentylcyclohexyl)benzoic acid Synonym
- p-(trans-4-Pentylcyclohexyl)benzoic acid Synonym
- 4′-(4-trans-Pentylcyclohexyl)benzoic acid Synonym
- trans-4-(4-n-Pentylcyclohexyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.40 g/mol | CAS Common Chemistry |
| 274.40400000000005 g/mol | RDKit | |
| 274.404 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C2CCC(CCCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C18H26O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h10-15H,2-9H2,1H3,(H,19,20)/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=YXKKMVGGPRVHIL-SHTZXODSNA-N | CAS Common Chemistry |
| Melting Point | 152-155 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-(trans-4-Pentylcyclohexyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.2389000000000046 | RDKit |
| 5.2389 | RDKit | |
| 4.82 | chempirical lib | |
| Molar Refractivity | 82.24230000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 274.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 274.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H26O2.
