(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid

• ChemBase ID: 133895
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)O
• Canonical SMILES: CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O
• InChI: InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-
• InChIKey: JBSCUHKPLGKXKH-ILYOTBPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid
• IUPAC Traditional name: 14,15-epoxyeicosatrienoic acid
• Synonyms: (±)-14,15-EET; (±)-14,15-Epoxyeicosa-(5Z,8Z,11Z)-trienoic acid

Database IDs

• EC Number: 200-578-6
• MDL Number: MFCD00132918
• PubChem SID: 24894345; 162228172
• PubChem CID: 5283205

CALCULATED PROPERTIES

• Acid pKa: 4.819772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8871984
• LogD (pH = 7.4): 3.114066
• Log P: 5.6491737
• Molar Refractivity: 98.3583 cm^3
• Polarizability: 37.31892 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 14 °C; 57.2 °F

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 1
• Risk Statements: 11
• Safety Statements: 7-16
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Concentration: ~100 μg/mL in ethanol

DETAILS

Sigma Aldrich - E5766

Caution
Unstable to oxygen and direct sunlight, therefore extreme care must be taken in handling this product. All glassware and stainless steel syringe needles to be used in the transfer of the solution should be pre-rinsed with absolute ethanol and air dried. Transfer and removal of samples should be carried out under an inert atmosphere, keeping the bulk at 0°C or below whenever possible.
包装
Packaged under argon