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N-Octanoyl-5-Salicylic Acid
CAS: 78418-01-6 | C15H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78418-01-6
Molecular Formula:
C15H20O4
Molecular Mass:
264.32 g/mol
Names and Synonyms:
N-Octanoyl-5-Salicylic Acid
Benzoic acid, 2-hydroxy-5-(1-oxooctyl)-
2-Hydroxy-5-(1-oxooctyl)benzoic acid
5-Octanoylsalicylic acid
n-Octanoyl-5-salicylic acid
Effaclark
5-n-Octanoylsalicylic acid
2-Hydroxy-5-octanoylbenzoic acid
β-Lipohydroxy acid
Identifiers:
SMILES:
CCCCCCCC(=O)c1ccc(O)c(C(=O)O)c1
InChI:
InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)
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 | 264.32 g/mol | CAS Common Chemistry |
| 264.32099999999997 g/mol | RDKit | |
| 264.13615912 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1O)C(=O)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=IXIGWKNBFPKCCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | n-Octanoyl-5-salicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.633600000000002 | RDKit |
| Molar Refractivity | 72.77260000000004 | RDKit |
