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4-(4′-Hexylphenyl)Benzoic Acid
CAS: 59662-48-5 | C19H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59662-48-5
Molecular Formula:
C19H22O2
Molecular Mass:
282.38 g/mol
Names and Synonyms:
4-(4′-Hexylphenyl)Benzoic Acid
[1,1′-Biphenyl]-4-carboxylic acid, 4′-hexyl-
4′-Hexyl[1,1′-biphenyl]-4-carboxylic acid
4-Hexylbiphenyl-4′-carboxylic acid
4′-Hexylbiphenyl-4-carboxylic acid
4-(4′-Hexylphenyl)benzoic acid
4′-Hexyl-1,1′-biphenyl-4-carboxylic acid
Identifiers:
SMILES:
CCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChI:
InChI=1S/C19H22O2/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(20)21/h7-14H,2-6H2,1H3,(H,20,21)
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 | 282.38 g/mol | CAS Common Chemistry |
| 282.383 g/mol | RDKit | |
| 282.161979944 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC(=CC1)C2=CC=C(C=C2)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H22O2/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(20)21/h7-14H,2-6H2,1H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=ROJCBWVSXWIGAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4′-Hexylphenyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.174600000000004 | RDKit |
| Molar Refractivity | 86.68330000000006 | RDKit |
