ethyl (11Z,14Z)-icosa-11,14-dienoate

• ChemBase ID: 132362
• Molecular Formular: C22H40O2
• Molecular Mass: 336.5518
• Monoisotopic Mass: 336.30283052
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12H,3-7,10,13-21H2,1-2H3/b9-8-,12-11-
• InChIKey: PYVCCFLKWCNDQZ-MURFETPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103213-62-3
• MDL Number: MFCD01074753
• PubChem SID: 24894655; 162226639
• PubChem CID: 12054551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.813716
• LogD (pH = 7.4): 7.813716
• Log P: 7.813716
• Molar Refractivity: 107.2385 cm^3
• Polarizability: 41.574333 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• 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 - E7752

包装
Sealed ampule.