(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid

• ChemBase ID: 131752
• Molecular Formular: C20H32O4
• Molecular Mass: 336.46568
• Monoisotopic Mass: 336.2300595
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO
• Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO
• InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
• InChIKey: JNUUNUQHXIOFDA-JGKLHWIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
• IUPAC Traditional name: 5-HpETE
• Synonyms: 5(S)-HPETE; 5(S)-Hydroperoxy-(6E,8Z,11Z,14Z)-eicosatetraenoic acid

Database IDs

• CAS Number: 71774-08-8
• MDL Number: MFCD00036929
• PubChem SID: 162226029
• PubChem CID: 5280778

CALCULATED PROPERTIES

• Acid pKa: 4.390474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.665315
• LogD (pH = 7.4): 2.9103463
• 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

Safety Information

• RTECS: JX3867000
• 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

• Concentration: ~100 μg/mL in ethanol

DETAILS

Sigma Aldrich - H9396

包装
Packaged under Argon.