ethyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

• ChemBase ID: 132902
• Molecular Formular: C24H36O2
• Molecular Mass: 356.54144
• Monoisotopic Mass: 356.27153039
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OCC
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OCC
• InChI: InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+
• InChIKey: ITNKVODZACVXDS-YATCGRJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• IUPAC Traditional name: ethyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• Synonyms: cis-4,7,10,13,16,19-Docosahexaenoic acid ethyl ester

Database IDs

• CAS Number: 84494-72-4
• MDL Number: MFCD00056293
• PubChem SID: 162227179; 24893706; 24893686
• PubChem CID: 6381521

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.255167
• LogD (pH = 7.4): 7.255167
• Log P: 7.255167
• Molar Refractivity: 120.9069 cm^3
• Polarizability: 44.332767 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ~99%; ≥97%

DETAILS

Sigma Aldrich - D2661

包装
Sealed ampule.