(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

• ChemBase ID: 133393
• Molecular Formular: C22H32O2
• Molecular Mass: 328.48828
• Monoisotopic Mass: 328.24023026
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
• InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
• IUPAC Traditional name: docosahexaenoic acid
• Synonyms: DHA; cis-4,7,10,13,16,19-Docosahexaenoic acid; 顺式-4,7,10,13,16,19-二十二碳六烯酸

Database IDs

• CAS Number: 6217-54-5
• MDL Number: MFCD00065722
• Beilstein Number: 1715505
• PubChem SID: 24893696; 162227670
• PubChem CID: 445580

CALCULATED PROPERTIES

• Acid pKa: 4.8854985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.044041
• LogD (pH = 7.4): 4.2766905
• Log P: 6.752465
• Molar Refractivity: 111.3892 cm^3
• Polarizability: 40.37345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 143.6 °F; 62 °C

Safety Information

• 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%; ≥98.0% (GC)
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C22H32O2

DETAILS

Sigma Aldrich - D2534

Frequently Asked Questions
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Biochem/physiol Actions
Docosahexaenoic acid, DHA, is an omega-3 polyunsaturated fatty acid with 22 carbons and six double bonds, the first double bond occuring at position three from the methyl terminus (22:6 n-3). DHA is a component of lipid membranes and the myelin sheath. DHA also serves as a precursor for signaling molecules such as prostaglandins and eicosanoids.
包装
Sealed ampule.