(11E)-icos-11-enoic acid

• ChemBase ID: 153320
• Molecular Formular: C20H38O2
• Molecular Mass: 310.51452
• Monoisotopic Mass: 310.28718046
• SMILES: CCCCCCCC/C=C/CCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCCC(=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/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+
• InChIKey: BITHHVVYSMSWAG-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11E)-icos-11-enoic acid
• IUPAC Traditional name: trans-11-eicosenoic acid
• Synonyms: trans-11-Eicosenoic acid; 反式-11-二十碳烯酸

Database IDs

• CAS Number: 62322-84-3
• MDL Number: MFCD00070079
• Beilstein Number: 1727314
• PubChem SID: 162247459; 24846657
• PubChem CID: 5282769

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

Physical Property

• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (GC); ≥99% (capillary GC)
• Grade: analytical standard, for food analysis
• Empirical Formula (Hill Notation): C20H38O2