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4-(Trans-4-Propylcyclohexyl)Benzoic Acid
CAS: 65355-29-5 | C16H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65355-29-5
Molecular Formula:
C16H22O2
Molecular Mass:
246.35 g/mol
Names and Synonyms:
4-(Trans-4-Propylcyclohexyl)Benzoic Acid
Benzoic acid, 4-(trans-4-propylcyclohexyl)-
Benzoic acid, 4-(4-propylcyclohexyl)-, trans-
4-(trans-4-Propylcyclohexyl)benzoic acid
Identifiers:
SMILES:
CCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1
InChI:
InChI=1/C16H22O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h8-13H,2-7H2,1H3,(H,17,18)/t12-,13-
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 | 246.35 g/mol | CAS Common Chemistry |
| 246.34999999999997 g/mol | RDKit | |
| 246.161979944 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C16H22O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h8-13H,2-7H2,1H3,(H,17,18)/t12-,13- | CAS Common Chemistry |
| InChI Key | InChIKey=VACLULPMEXHBMD-JOCQHMNTNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Propylcyclohexyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.458700000000003 | RDKit |
| Molar Refractivity | 73.00830000000005 | RDKit |
