2-hydroxy-6-(pentadec-8-en-1-yl)benzoic acid

• ChemBase ID: 156954
• Molecular Formular: C22H34O3
• Molecular Mass: 346.50356
• Monoisotopic Mass: 346.25079495
• SMILES: CCCCCC/C=C/CCCCCCCc1cccc(c1C(=O)O)O
• Canonical SMILES: CCCCCC/C=C/CCCCCCCc1cccc(c1C(=O)O)O
• InChI: InChI=1S/C22H34O3/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/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)
• InChIKey: YXHVCZZLWZYHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(pentadec-8-en-1-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-6-(pentadec-8-en-1-yl)benzoic acid
• Synonyms: Ginkgolic acid I; 6-[(8Z)-Pentadecenyl]-salicylic acid; Ginkgolic acid C15:1; 2-Hydroxy-6-(pentadec-8-en-1-yl)benzoic acid; 6-[(8Z)-十五烯基]-水杨酸; 银杏酸 C15:1

Database IDs

• CAS Number: 22910-60-7
• MDL Number: MFCD03093717
• PubChem SID: 162251091
• PubChem CID: 5317600

CALCULATED PROPERTIES

• Acid pKa: 2.6407335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.576968
• LogD (pH = 7.4): 4.8481092
• Log P: 8.352724
• Molar Refractivity: 105.8669 cm^3
• Polarizability: 40.572037 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 14
• 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; H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥80% (HPLC); 97%
• Grade: analytical standard; primary reference standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C22H34O3

DETAILS

Sigma Aldrich - 02580185

Application
Reference standard in the analysis of herbal medicinal products.
General description
Produced by HWI AnalytikExact content can be found on the certificate