(8R)-8-hydroxyicosa-5,9,11,14-tetraenoic acid

• ChemBase ID: 155214
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: CCCCC/C=C/C/C=C/C=C/[C@@H](C/C=C/CCCC(=O)O)O
• Canonical SMILES: CCCCC/C=C/C/C=C/C=C/[C@@H](C/C=C/CCCC(=O)O)O
• InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/t19-/m0/s1
• InChIKey: NLUNAYAEIJYXRB-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-8-hydroxyicosa-5,9,11,14-tetraenoic acid
• IUPAC Traditional name: (8R)-8-hydroxyicosa-5,9,11,14-tetraenoic acid
• Synonyms: 8(R)-HETE; 8(R)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid

Database IDs

• CAS Number: 105500-09-2
• EC Number: 200-578-6
• MDL Number: MFCD00065823
• PubChem SID: 24895602; 162249352
• PubChem CID: 71312104

CALCULATED PROPERTIES

• Acid pKa: 4.676901
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.47331
• LogD (pH = 7.4): 2.6954656
• 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

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: -20°C

Product Information

• Purity: ~98%
• Concentration: ~100 μg/mL in ethanol
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C20H32O3

DETAILS

Sigma Aldrich - H3894

Packaging
Packaged under argon.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H3894.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.