Back to Search
Molecule
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
Identifiers
CAS Registry Number
16611-84-0
SMILES
CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChI Key
ADFWQBGTDJIESE-UHFFFAOYSA-N
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)
Names and Synonyms
- 6-Pentadecylsalicylic Acid Systematic Name
- Benzoic acid, 2-hydroxy-6-pentadecyl- Synonym
- Salicylic acid, 6-pentadecyl- Synonym
- 2-Hydroxy-6-pentadecylbenzoic acid Synonym
- 1-Hydroxy-2-carboxy-3-pentadecylbenzene Synonym
- (15:0)-Anacardic acid Synonym
- 6-Pentadecylsalicylic acid Synonym
- Cyclogallipharic acid Synonym
- Hydroginkgolic acid Synonym
- 22:0-Anacardic acid Synonym
- NSC 229596 Synonym
- NSC 333857 Synonym
- NSC 623096 Synonym
- 6-Pentadecyl-2-hydroxybenzoic acid Synonym
- Hydrogenated anacardic acid Synonym
- Ginkgolic acid C15:0 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.53 g/mol | CAS Common Chemistry |
| 348.52700000000004 g/mol | RDKit | |
| 348.527 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 |
| 6.7241 | RDKit | |
| 6.34 | chempirical lib | |
| Molar Refractivity | 104.46510000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 348.26644501199996 g/mol | RDKit |
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
Convert
Quick conversion
MW = 348.53 g/mol. Edit any field — others recompute live.
