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Molecule
4-Butylbenzoic Acid
CAS: 20651-71-2 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20651-71-2
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
20651-71-2
SMILES
CCCCc1ccc(C(=O)O)cc1
InChI Key
JFKUBRAOUZEZSL-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
Names and Synonyms
- 4-Butylbenzoic Acid Synonym
- Benzoic acid, 4-butyl- Synonym
- Benzoic acid, p-butyl- Synonym
- 4-Butylbenzoic acid Synonym
- p-Butylbenzoic acid Synonym
- 4-n-Butylbenzoic acid Synonym
- p-n-Butylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JFKUBRAOUZEZSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-113 °C | CAS Common Chemistry |
| Name | 4-Butylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.7274000000000003 | RDKit |
| 2.7274 | RDKit | |
| Molar Refractivity | 52.01330000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
| Boiling Point | 150-155 °C @ 0.4 Torr | CAS Common Chemistry |
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 = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
