methyl (11E,14E)-icosa-11,14-dienoate

• ChemBase ID: 133888
• Molecular Formular: C21H38O2
• Molecular Mass: 322.52522
• Monoisotopic Mass: 322.28718046
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC
• InChI: InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7+,11-10+
• InChIKey: GWJCFAOQCNNFAM-ZDVGBALWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (11E,14E)-icosa-11,14-dienoate
• IUPAC Traditional name: methyl (11E,14E)-icosa-11,14-dienoate
• Synonyms: cis-11,14-Eicosadienoic acid methyl ester

Database IDs

• CAS Number: 2463-02-7
• MDL Number: MFCD00056304
• PubChem SID: 162228165; 24894657
• PubChem CID: 5365566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.456908
• LogD (pH = 7.4): 7.456908
• Log P: 7.456908
• Molar Refractivity: 102.4899 cm^3
• Polarizability: 39.72817 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (capillary GC)

DETAILS

Sigma Aldrich - E7877

包装
Sealed ampule.