(13Z)-icos-13-enoic acid

• ChemBase ID: 104966
• Molecular Formular: C20H38O2
• Molecular Mass: 310.51452
• Monoisotopic Mass: 310.28718046
• SMILES: O=C(O)CCCCCCCCCCC/C=C\CCCCCC
• Canonical SMILES: CCCCCC/C=C\CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/b8-7-
• InChIKey: URXZXNYJPAJJOQ-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13Z)-icos-13-enoic acid
• IUPAC Traditional name: paullinic acid
• Synonyms: cis-13-Eicosenoic acid; Gondoic acid; cis-11-EICOSENOIC ACID

Database IDs

• CAS Number: 17735-94-3
• MDL Number: MFCD00058426
• PubChem SID: 162091765; 24894511
• PubChem CID: 5312518

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0171304
• LogD (pH = 7.4): 5.257995
• Log P: 7.672936
• Molar Refractivity: 96.6042 cm^3
• Polarizability: 37.85601 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ~99% (capillary GC); 99%

DETAILS

MP Biomedicals - 02157910

Purity: 99%

Sigma Aldrich - E3387

包装
Sealed ampule.