5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid

• ChemBase ID: 103374
• Molecular Formular: C20H32O4
• Molecular Mass: 336.46568
• Monoisotopic Mass: 336.2300595
• SMILES: CCCCC/C=C/CC(O)/C=C/C=C/C=C/C(O)CCCC(=O)O
• Canonical SMILES: CCCCC/C=C/CC(/C=C/C=C/C=C/C(CCCC(=O)O)O)O
• InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)
• InChIKey: VNYSSYRCGWBHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
• IUPAC Traditional name: 5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
• Synonyms: ((5S),6Z,8E,10E,12(R),14Z)-5,12-Dihydroxyeicosatetraenoic acid; LTB4; LEUKOTRIENE B4; (6E)-12-epi-Leukotriene B4; (5S,12S)-Dihydroxy-(6E,8E,10E,14Z)-eicosatetraenoic acid

Database IDs

• CAS Number: 71160-24-2; 73151-67-4
• EC Number: 200-578-6
• MDL Number: MFCD00065851
• PubChem SID: 162090375; 24893754
• PubChem CID: 5312972

CALCULATED PROPERTIES

• Acid pKa: 4.646345
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2158768
• LogD (pH = 7.4): 1.4384097
• Log P: 4.125549
• Molar Refractivity: 102.985 cm^3
• Polarizability: 38.347828 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 14 °C; 57.2 °F

Safety Information

• Storage Condition: -70°C
• 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: -20°C

Product Information

• Purity: ≥98%; 98%
• Concentration: ~100 μg/mL in ethanol
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C20H32O4

DETAILS

MP Biomedicals - 02151548

Supplied in 50μg/ml Ethanol
Purity: 98%

Sigma Aldrich - D3413

Packaging
Packaged under Argon.