2-(heptadec-10-en-1-yl)-6-hydroxybenzoic acid

• ChemBase ID: 157168
• Molecular Formular: C24H38O3
• Molecular Mass: 374.55672
• Monoisotopic Mass: 374.28209508
• SMILES: CCCCCC/C=C/CCCCCCCCCc1cccc(c1C(=O)O)O
• Canonical SMILES: CCCCCC/C=C/CCCCCCCCCc1cccc(c1C(=O)O)O
• InChI: InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)
• InChIKey: MBYNDKVOZOAOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(heptadec-10-en-1-yl)-6-hydroxybenzoic acid
• IUPAC Traditional name: 2-(heptadec-10-en-1-yl)-6-hydroxybenzoic acid
• Synonyms: 6-[(10Z)-Heptadecenyl]salicylic acid; Ginkgolic acid II; Ginkgolic acid C17:1; 银杏酸 C17:1

Database IDs

• CAS Number: 111047-30-4
• MDL Number: MFCD09752804
• PubChem SID: 162251305
• PubChem CID: 5811529

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 2.6407335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.4661055
• LogD (pH = 7.4): 5.7372465
• Log P: 9.241861
• Molar Refractivity: 115.0689 cm^3
• Polarizability: 44.261124 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 16

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard; primary reference standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C24H38O3

DETAILS

Sigma Aldrich - 01390590

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