methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

• ChemBase ID: 132660
• Molecular Formular: C23H34O2
• Molecular Mass: 342.51486
• Monoisotopic Mass: 342.25588033
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC
• InChI: InChI=1S/C23H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
• InChIKey: VCDLWFYODNTQOT-JDPCYWKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• IUPAC Traditional name: methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• Synonyms: Fame 22:6n-3; Methyl DHA; Methyl all-cis-4,7,10,13,16,19-docosahexenoate; all-cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester; cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester; DHA 甲酯; 全顺-4,7,10,13,16,19-二十二碳六烯酸甲酯; 顺-4,7,10,13,16,19-二十二碳六烯酸甲酯; 4,7,10,13,16,19-二十二碳六烯酸甲酯; 顺式-4,7,10,13,16,19-二十二碳六烯酸甲酯

Database IDs

• CAS Number: 2566-90-7
• MDL Number: MFCD00673450
• PubChem SID: 162226937; 24893705
• PubChem CID: 6421262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.898359
• LogD (pH = 7.4): 6.898359
• Log P: 6.898359
• Molar Refractivity: 116.1583 cm^3
• Polarizability: 42.485928 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.921 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.498(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; ≥98.5% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C23H34O2