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Molecule
4-Hexylbenzoic Acid
CAS: 21643-38-9 · C13H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21643-38-9
- Molecular Formula
- C13H18O2
- Molecular Mass
- 206.28 g/mol
Identifiers
CAS Registry Number
21643-38-9
SMILES
CCCCCCc1ccc(C(=O)O)cc1
InChI Key
CPEPWESLFZVUEP-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
Names and Synonyms
- 4-Hexylbenzoic Acid Synonym
- Benzoic acid, 4-hexyl- Synonym
- Benzoic acid, p-hexyl- Synonym
- 4-Hexylbenzoic acid Synonym
- p-Hexylbenzoic acid Synonym
- 4-n-Hexylbenzoic acid Synonym
- p-n-Hexylbenzoic acid Synonym
- NSC 172887 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.28 g/mol | CAS Common Chemistry |
| 206.285 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=CPEPWESLFZVUEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | 4-Hexylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.507600000000002 | RDKit |
| 3.5076 | RDKit | |
| Molar Refractivity | 61.24730000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 206.130679816 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 |
|---|
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.
External Resources
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MW = 206.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O2.
