2-hydroxy-6-tridecylbenzoic acid

• ChemBase ID: 157645
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: CCCCCCCCCCCCCc1cccc(c1C(=O)O)O
• Canonical SMILES: CCCCCCCCCCCCCc1cccc(c1C(=O)O)O
• InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)
• InChIKey: VEPUCZUJLKAVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-tridecylbenzoic acid
• IUPAC Traditional name: 2-hydroxy-6-tridecylbenzoic acid
• Synonyms: 2-Hydroxy-6-tridecylbenzoic acid; 6-Tridecylsalicylic acid; Ginkgoneolic acid; Ginkgolic acid C13:0

Database IDs

• CAS Number: 20261-38-5
• MDL Number: MFCD01661602
• PubChem SID: 162251782
• PubChem CID: 161306

CALCULATED PROPERTIES

• Acid pKa: 2.6407335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0497527
• LogD (pH = 7.4): 4.3208933
• Log P: 7.8255086
• Molar Refractivity: 95.5483 cm^3
• Polarizability: 37.123135 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C20H32O3