Back to Search
Molecule
4-Pentylbenzoic Acid
CAS: 26311-45-5 · C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26311-45-5
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
26311-45-5
SMILES
CCCCCc1ccc(C(=O)O)cc1
InChI Key
CWYNKKGQJYAHQG-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
Names and Synonyms
- 4-Pentylbenzoic Acid Synonym
- Benzoic acid, 4-pentyl- Synonym
- Benzoic acid, p-pentyl- Synonym
- 4-Pentylbenzoic acid Synonym
- p-Pentylbenzoic acid Synonym
- p-Amylbenzoic acid Synonym
- 4-n-Pentylbenzoic acid Synonym
- 4-Amylbenzoic acid Synonym
- NSC 169024 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.258 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CWYNKKGQJYAHQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 4-Pentylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.1175000000000015 | RDKit |
| 3.1175 | RDKit | |
| Molar Refractivity | 56.630300000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 192.115029752 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
Convert
Quick conversion
MW = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
