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6-Pentadecylsalicylic Acid
CAS: 16611-84-0 | C22H36O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16611-84-0
Molecular Formula:
C22H36O3
Molecular Mass:
348.53 g/mol
Names and Synonyms:
6-Pentadecylsalicylic Acid
Benzoic acid, 2-hydroxy-6-pentadecyl-
Salicylic acid, 6-pentadecyl-
2-Hydroxy-6-pentadecylbenzoic acid
1-Hydroxy-2-carboxy-3-pentadecylbenzene
(15:0)-Anacardic acid
6-Pentadecylsalicylic acid
Cyclogallipharic acid
Hydroginkgolic acid
22:0-Anacardic acid
NSC 229596
NSC 333857
NSC 623096
6-Pentadecyl-2-hydroxybenzoic acid
Hydrogenated anacardic acid
Ginkgolic acid C15:0
Identifiers:
SMILES:
CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChI:
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
Key Properties
Melting Point
89 °C @ Solvent: Ligroine
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 | 348.53 g/mol | CAS Common Chemistry |
| 348.52700000000004 g/mol | RDKit | |
| 348.26644501199996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(O)=CC=CC1CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=ADFWQBGTDJIESE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 6-Pentadecylsalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 6.724100000000008 | RDKit |
| Molar Refractivity | 104.46510000000009 | RDKit |
