methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

• ChemBase ID: 133775
• Molecular Formular: C21H32O2
• Molecular Mass: 316.47758
• Monoisotopic Mass: 316.24023026
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC
• InChI: InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
• InChIKey: QWDCYFDDFPWISL-JEBPEJKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• IUPAC Traditional name: methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• Synonyms: cis-5,8,11,14,17-Eicosapentaenoic acid methyl ester; Methyl all-cis-5,8,11,14,17-eicosapentaenoate; 顺-5,8,11,14,17-二十碳五烯酸甲酯; 二十碳五烯酸甲酯

Database IDs

• CAS Number: 2734-47-6
• MDL Number: MFCD02259226
• Beilstein Number: 1914828
• PubChem SID: 24894451; 24850414; 162228052
• PubChem CID: 6421261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3711433
• LogD (pH = 7.4): 6.3711433
• Log P: 6.3711433
• Molar Refractivity: 105.8397 cm^3
• Polarizability: 39.0254 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble50 mg/mL, clear, colorless
• Apperance: liquid
• Flash Point: 104 °C; 219.2 °F

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: ≥90%; ≥97% (capillary GC); ≥97.0% (GC); ≥98.5% (GC); 90-95%
• Grade: analytical standard; purum; technical grade
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2CH=CH)5(CH2)3CO2CH3

DETAILS

Sigma Aldrich - E2012

包装
Sealed ampule under argon.

Sigma Aldrich - E5506

包装
Sealed ampule.