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4′-Pentyl[1,1′-Biphenyl]-4-Carboxylic Acid
CAS: 59662-47-4 | C18H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59662-47-4
Molecular Formula:
C18H20O2
Molecular Mass:
268.36 g/mol
Names and Synonyms:
4′-Pentyl[1,1′-Biphenyl]-4-Carboxylic Acid
[1,1′-Biphenyl]-4-carboxylic acid, 4′-pentyl-
4′-Pentyl[1,1′-biphenyl]-4-carboxylic acid
4′-Pentyl-4-biphenylcarboxylic acid
4′-n-Pentylbiphenyl-4-carboxylic acid
4-Pentyl-4′-biphenylcarboxylic acid
4′-Carboxy-4-pentylbiphenyl
Identifiers:
SMILES:
CCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChI:
InChI=1S/C18H20O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h6-13H,2-5H2,1H3,(H,19,20)
Key Properties
Melting Point
176 °C (polymorph)
CAS Common Chemistry
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 | 268.36 g/mol | CAS Common Chemistry |
| 268.356 g/mol | RDKit | |
| 268.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC(=CC1)C2=CC=C(C=C2)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H20O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h6-13H,2-5H2,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=VRGQQLFRUKMDSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176 °C (polymorph) | CAS Common Chemistry |
| Name | 4′-Pentyl[1,1′-biphenyl]-4-carboxylic 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 | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.784500000000004 | RDKit |
| Molar Refractivity | 82.06630000000006 | RDKit |
