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Molecule
4-Octylbenzoic Acid
CAS: 3575-31-3 · C15H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3575-31-3
- Molecular Formula
- C15H22O2
- Molecular Mass
- 234.34 g/mol
Identifiers
CAS Registry Number
3575-31-3
SMILES
CCCCCCCCc1ccc(C(=O)O)cc1
InChI Key
ZQLDNJKHLQOJGE-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)
Names and Synonyms
- 4-Octylbenzoic Acid Systematic Name
- Benzoic acid, 4-octyl- Synonym
- Benzoic acid, p-octyl- Synonym
- 4-Octylbenzoic acid Synonym
- p-Octylbenzoic acid Synonym
- 4-n-Octylbenzoic acid Synonym
- NSC 173066 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.33900000000003 g/mol | RDKit | |
| 234.339 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQLDNJKHLQOJGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | 4-Octylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.287800000000003 | RDKit |
| 4.2878 | RDKit | |
| 3.9 | chempirical lib | |
| Molar Refractivity | 70.48130000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 234.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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
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MW = 234.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O2.
