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4-(Trans-4-Butylcyclohexyl)Benzoic Acid
CAS: 83626-35-1 | C17H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83626-35-1
Molecular Formula:
C17H24O2
Molecular Mass:
260.38 g/mol
Names and Synonyms:
4-(Trans-4-Butylcyclohexyl)Benzoic Acid
Benzoic acid, 4-(trans-4-butylcyclohexyl)-
Benzoic acid, 4-(4-butylcyclohexyl)-, trans-
4-(trans-4-Butylcyclohexyl)benzoic acid
Identifiers:
SMILES:
CCCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1
InChI:
InChI=1/C17H24O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h9-14H,2-8H2,1H3,(H,18,19)/t13-,14-
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 | 260.38 g/mol | CAS Common Chemistry |
| 260.377 g/mol | RDKit | |
| 260.177630008 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C2CCC(CCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H24O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h9-14H,2-8H2,1H3,(H,18,19)/t13-,14- | CAS Common Chemistry |
| InChI Key | InChIKey=BFZJIPFMDIHKKI-HDJSIYSDNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Butylcyclohexyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.848800000000004 | RDKit |
| Molar Refractivity | 77.62530000000005 | RDKit |
