icosa-5,8,11,14,17-pentaenoic acid

• ChemBase ID: 103231
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
• InChI: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)
• InChIKey: JAZBEHYOTPTENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosa-5,8,11,14,17-pentaenoic acid
• IUPAC Traditional name: icosa-5,8,11,14,17-pentaenoic acid
• Synonyms: Eicosapentaenoic acid; EPA; Timnodonic acid; cis-5,8,11,14,17-EICOSA-PENTAENOIC ACID

Database IDs

• CAS Number: 10417-94-4
• PubChem SID: 162090639
• PubChem CID: 5282847
• CHEBI ID: 28364
• CHEMBL: 460026
• Chemspider ID: 393682
• DrugBank ID: DB00159
• Unique Ingredient Identifier: AAN7QOV9EA
• Wikipedia Title: Eicosapentaenoic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.819772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4632735
• LogD (pH = 7.4): 3.6901412
• Log P: 6.2252493
• Molar Refractivity: 101.0706 cm^3
• Polarizability: 36.914207 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -114.1 C
• Boiling Point: 78.5 C
• Flash Point: 12 C
• Auto Ignition Point: 425 C
• Vapor Pressure: 57.3 hPa at 20 C
• Vapor Density: 1.6
• Partition Coefficient: Log P(oct) = -0.32

Safety Information

• Storage Condition: -20°C
• European Hazard Symbols: Flammable (F)
• UN Number: 1170
• Hazard Class: 3
• Packing Group: II
• Australian Hazchem: 2YE
• Risk Statements: R:11
• Safety Statements: S:7-16
• EU Classification: F1
• EU Hazard Identification Number: 3A
• Emergency Response Guidebook(ERG) Number: 127

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02151027

This is the crucial eicosanoid precursor made available now as a high purity grade, purified by HPLC.
Free Acid
Purity: 99%
10 mg/ml in ethanol May contain <.1% arachidonic acid.