(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid

• ChemBase ID: 132713
• Molecular Formular: C20H32O4
• Molecular Mass: 336.46568
• Monoisotopic Mass: 336.2300595
• SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]([C@H](CCCC(=O)O)O)O
• Canonical SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]([C@H](CCCC(=O)O)O)O
• InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
• InChIKey: UVZBUUTTYHTDRR-WAQVJNLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
• IUPAC Traditional name: 5S,6S-DiHETE
• Synonyms: (5S,6S)-DiHETE; (5S,6S)-Dihydroxy-(7E,9E,11Z,14Z)-eicosatetraenoic acid

Database IDs

• CAS Number: 82948-87-6
• MDL Number: MFCD00063579
• PubChem SID: 24894293; 162226990
• PubChem CID: 5283161

CALCULATED PROPERTIES

• Acid pKa: 4.475339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2189436
• LogD (pH = 7.4): 1.4526408
• Log P: 4.281456
• Molar Refractivity: 102.831 cm^3
• Polarizability: 38.347828 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

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: ≥90%
• Concentration: ~100 μg/mL in ethanol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - D9412

包装
Packaged under Argon.