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4-Hexylbenzoic Acid
CAS: 21643-38-9 | C13H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21643-38-9
Molecular Formula:
C13H18O2
Molecular Mass:
206.28 g/mol
Names and Synonyms:
4-Hexylbenzoic Acid
Benzoic acid, 4-hexyl-
Benzoic acid, p-hexyl-
4-Hexylbenzoic acid
p-Hexylbenzoic acid
4-n-Hexylbenzoic acid
p-n-Hexylbenzoic acid
NSC 172887
Identifiers:
SMILES:
CCCCCCc1ccc(C(=O)O)cc1
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)
Key Properties
Melting Point
97 °C
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 | 206.28 g/mol | CAS Common Chemistry |
| 206.285 g/mol | RDKit | |
| 206.130679816 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 |
| Molar Refractivity | 61.24730000000004 | RDKit |
