(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid

• ChemBase ID: 134001
• Molecular Formular: C20H32O4
• Molecular Mass: 336.46568
• Monoisotopic Mass: 336.2300595
• SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
• Canonical SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
• InChI: InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
• InChIKey: BFWYTORDSFIVKP-VAEKSGALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
• IUPAC Traditional name: 15(S)-hpete
• Synonyms: 15(S)-HPETE; 15(S)-Hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoic acid

Database IDs

• CAS Number: 70981-96-3
• EC Number: 200-578-6
• MDL Number: MFCD00063577
• PubChem SID: 162228278; 24895857
• PubChem CID: 5280893

CALCULATED PROPERTIES

• Acid pKa: 4.819772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0437193
• LogD (pH = 7.4): 3.270566
• Log P: 5.805695
• Molar Refractivity: 102.8197 cm^3
• Polarizability: 38.420906 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 14 °C; 57.2 °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: 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
• RID/ADR: UN 1170 3/PG 2
• Storage Temperature: -70°C

Product Information

• Purity: ≥95%
• Concentration: ~100 μg/mL in ethanol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - H9521

包装
Packaged under Argon.