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4′-Heptylbiphenyl-4-Carboxylic Acid
CAS: 58573-94-7 | C20H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58573-94-7
- Molecular Formula
- C20H24O2
- Molecular Mass
- 296.41 g/mol
Identifiers
CAS Registry Number
58573-94-7
SMILES
CCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChI Key
XVROSBHWACAQRL-UHFFFAOYSA-N
InChI
InChI=1S/C20H24O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h8-15H,2-7H2,1H3,(H,21,22)
Names and Synonyms
- 4′-Heptylbiphenyl-4-Carboxylic Acid Systematic Name
- [1,1′-Biphenyl]-4-carboxylic acid, 4′-heptyl- Synonym
- 4′-Heptyl[1,1′-biphenyl]-4-carboxylic acid Synonym
- 4′-Heptylbiphenyl-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.41 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC(=CC1)C2=CC=C(C=C2)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h8-15H,2-7H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=XVROSBHWACAQRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′-Heptylbiphenyl-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.564700000000005 | RDKit |
| 5.5647 | RDKit | |
| Molar Refractivity | 91.30030000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 296.177630008 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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C20H24O2.
