methyl (4Z,10Z,13Z,16Z)-docosa-4,10,13,16-tetraenoate

• ChemBase ID: 157393
• Molecular Formular: C23H38O2
• Molecular Mass: 346.54662
• Monoisotopic Mass: 346.28718046
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCC/C=C\CCC(=O)OC
• Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCC/C=C\CCC(=O)OC
• InChI: InChI=1S/C23H38O2/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/h7-8,10-11,13-14,19-20H,3-6,9,12,15-18,21-22H2,1-2H3/b8-7-,11-10-,14-13-,20-19-
• InChIKey: JXKCBSKPWHNCFL-MUDRAGMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4Z,10Z,13Z,16Z)-docosa-4,10,13,16-tetraenoate
• IUPAC Traditional name: methyl (4Z,10Z,13Z,16Z)-docosa-4,10,13,16-tetraenoate
• Synonyms: Fame 22:4n-6; cis-4,10,13,16-Docosatetraenoic acid methyl ester solution; 顺式-4,10,13,16-二十二碳四烯酸甲酯 溶液

Database IDs

• MDL Number: MFCD09265185
• PubChem SID: 162251530; 24845779
• PubChem CID: 16211081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.6222024
• LogD (pH = 7.4): 7.6222024
• Log P: 7.6222024
• Molar Refractivity: 113.9251 cm^3
• Polarizability: 42.952183 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 16 °C; 60.8 °F

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1170
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (GC)
• Concentration: 5% in ethanol
• Grade: puriss. p.a.; standard for GC
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C23H38O2