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

• ChemBase ID: 132062
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: CCCCC[C@H]1[C@H](O1)C/C=C\C/C=C\C/C=C\CCCC(=O)O
• Canonical SMILES: CCCCC[C@@H]1O[C@@H]1C/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-/t18-,19+/m0/s1
• InChIKey: JBSCUHKPLGKXKH-LLZJRKGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,8Z,11Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid
• IUPAC Traditional name: 14R,15S-EpETrE
• Synonyms: 14(S),15(R)-EET; 14(S),15(R)-Epoxy-(5Z,8Z,11Z)-eicosatrienoic acid

Database IDs

• CAS Number: 98103-48-1
• MDL Number: MFCD00132917
• PubChem SID: 24894619; 162226339
• PubChem CID: 5283201

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

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1170
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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: -20°C

Product Information

• Purity: ~98% (HPLC)
• Concentration: ~100 μg/mL in ethanol

DETAILS

Sigma Aldrich - E6016

包装
Packaged under argon