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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
Names and Synonyms:
4-Octylbenzoic Acid
Benzoic acid, 4-octyl-
Benzoic acid, p-octyl-
4-Octylbenzoic acid
p-Octylbenzoic acid
4-n-Octylbenzoic acid
NSC 173066
Identifiers:
SMILES:
CCCCCCCCc1ccc(C(=O)O)cc1
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)
Key Properties
Melting Point
99-100 °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 | 234.34 g/mol | CAS Common Chemistry |
| 234.33900000000003 g/mol | RDKit | |
| 234.161979944 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 |
| Molar Refractivity | 70.48130000000005 | RDKit |
