methyl (11E,14E,17E)-icosa-11,14,17-trienoate

• ChemBase ID: 104964
• Molecular Formular: C21H36O2
• Molecular Mass: 320.50934
• Monoisotopic Mass: 320.27153039
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC
• InChI: InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3
• InChIKey: XQAVRBUXEPJVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (11E,14E,17E)-icosa-11,14,17-trienoate; methyl icosa-11,14,17-trienoate
• IUPAC Traditional name: methyl (11E,14E,17E)-icosa-11,14,17-trienoate; methyl icosa-11,14,17-trienoate
• Synonyms: cis-11,14,17-Eicosatrienoic acid methyl ester; cis-11,14,17-EICOSATRIENOIC ACID METHYL ESTER

Database IDs

• CAS Number: 55682-88-7
• MDL Number: MFCD00056291
• PubChem SID: 162091782; 24894348
• PubChem CID: 5367326

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.0949864
• LogD (pH = 7.4): 7.0949864
• Log P: 7.0949864
• Molar Refractivity: 103.6065 cm^3
• Polarizability: 39.49335 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• Storage Condition: 0°C
• 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%; 97-99%

DETAILS

MP Biomedicals - 02157908

Purity: 97-99%

Sigma Aldrich - E6001

包装
Sealed ampule.