(11Z,14Z)-icosa-11,14-dienoic acid

• ChemBase ID: 134276
• Molecular Formular: C20H36O2
• Molecular Mass: 308.49864
• Monoisotopic Mass: 308.27153039
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O
• InChI: InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-
• InChIKey: XSXIVVZCUAHUJO-HZJYTTRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11Z,14Z)-icosa-11,14-dienoic acid
• IUPAC Traditional name: eicosadienoic acid
• Synonyms: cis-11,14-Eicosadienoic acid; 顺-11,14-二十碳二烯酸

Database IDs

• CAS Number: 2091-39-6
• MDL Number: MFCD00673431
• PubChem SID: 162228553; 24894497
• PubChem CID: 6439848

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.6552086
• LogD (pH = 7.4): 4.8960733
• Log P: 7.311014
• Molar Refractivity: 97.7208 cm^3
• Polarizability: 37.61973 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 198 °C/0.08 mmHg(lit.)
• Flash Point: 143.6 °F; 144 °F; 62 °C

Safety Information

• 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: ≥98%; 98%
• Linear Formula: CH3(CH2)4(CH=CHCH2)2(CH2)8CO2H

DETAILS

Sigma Aldrich - E3127

包装
Sealed ampule.