(5Z,7E,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid

• ChemBase ID: 132890
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: CCCCC/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)O
• Canonical SMILES: CCCCC/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)O
• InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+
• InChIKey: KATOYYZUTNAWSA-OIZRIKEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,7E,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid
• IUPAC Traditional name: 9-hete
• Synonyms: (±)-9-HETE; (±)-9-Hydroxy-(5Z,7E,11Z,14Z)-eicosatetraenoic acid

Database IDs

• CAS Number: 79495-85-5
• MDL Number: MFCD00065824
• PubChem SID: 24895622; 162227167
• PubChem CID: 14123398

CALCULATED PROPERTIES

• Acid pKa: 4.4912276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.308292
• LogD (pH = 7.4): 2.540298
• Log P: 5.35636
• Molar Refractivity: 101.4695 cm^3
• Polarizability: 37.740055 Å^3
• Polar Surface Area: 57.53 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%
• Concentration: ~100 μg/mL in ethanol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - H4144

包装
Packaged under Argon.