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

• ChemBase ID: 134244
• Molecular Formular: C23H36O2
• Molecular Mass: 344.53074
• Monoisotopic Mass: 344.27153039
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC
• InChI: InChI=1S/C23H36O2/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/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
• InChIKey: PTFHIRHGARALFY-JEBPEJKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• IUPAC Traditional name: methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• Synonyms: Methyl all-cis-7,10,13,16,19-docosapentaenoate; cis-7,10,13,16,19-Docosapentaenoic acid methyl ester; 顺-7,10,13,16,19-二十二碳五烯酸甲酯; 全顺-7,10,13,16,19-二十二碳五烯酸甲酯十二碳五烯酸甲酯

Database IDs

• CAS Number: 108698-02-8
• MDL Number: MFCD00674894
• PubChem SID: 24893958; 24850415; 162228521
• PubChem CID: 14122980

CALCULATED PROPERTIES

• Polarizability: 42.71878 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.2602806
• LogD (pH = 7.4): 7.2602806
• Log P: 7.2602806
• Molar Refractivity: 115.0417 cm^3

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%; ≥98.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C23H36O2

DETAILS

Sigma Aldrich - D5679

包装
Sealed ampule.