LBF18303HP05

From Metabolomics.JP
Revision as of 09:00, 30 September 2008 by Editor (Talk | contribs)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search


LBF18303HP05.png
Structural Information
Systematic Name Methyl-9,12-Dihydroperoxy-10,13,15-Octadecatrienoate
Common Name
Symbol
Formula C19H32O6
Exact Mass 356.219888756
Average Mass 356.45378
SMILES CCC=CC=CC(OO)C=CC(OO)CCCCCCCC(=O)OC
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index
Solubility
Spectral Information
Mass Spectra GC-EI-MS(after reduction and TMS-derivatization)<<8084>>: m/e=453[M-CH3]; 437[M-OCH3]; 378[M-HOTMS]; 311[M-(CH2)7COOCH3]; 221[311-HOTMS]; 157[(CH2)7COOCH3], GC-EI-MS(after reduction, hydrogenation and TMS-derivatization)(102) m/e=443[M-OCH3]
UV Spectra Conjugated diene: lmax=233-235nm<<8081/8084>>
IR Spectra OOH group: 3712-3140cm-1[bonded], 3530-3510cm-1[free]; olefinic protons: 3005cm-1; conjugated trans, cis diene: 988-979cm-1, 953-935cm-1; isolated trans unsaturation: 968-960cm-1<<8081/8084>>
NMR Spectra 1H-NMR<<8081/8084>>: C2: 2.3ppm; C8, 17: 1.8-2.2ppm; C9, 12: 4.40-4.42, 4.86ppm; C10, 11, 13, 14, 15, 16: 5.26-6.28ppm; C18: 1.02ppm; OOH: 8.07ppm
Chromatograms




Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox