LBF12202HO01

From Metabolomics.JP
Revision as of 09:00, 1 October 2008 by Editor (Talk | contribs)

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



Upper classes



LBF12202HO01.png
Structural Information
Systematic Name Methyl 4- [ 2- (2-Formylvinyl) -3-Hydroxy-5-Oxocyclopentanyl ] Butanoate
Common Name
Symbol
Formula C13H18O5
Exact Mass 254.11542368599999
Average Mass 254.27902
SMILES O=CC=CC(C(O)1)C(CCCC(=O)OC)C(=O)C1
Physicochemical Information
Melting Point
Boiling Point
Density
Optical Rotation
Reflactive Index
Solubility
Spectral Information
Mass Spectra GC-EI-MS(Me-ester; after reduction WITH NaBH4 and TMS-derivatization)<<8107>>: m/e=459[M-CH3]; 443[M-OCH3]; 384[M-HOTMS]; 373[M-(CH2)3COOCH3]; 358[459-(CH2)3COOCH3]; 294[M-2xHOTMS]; 255[M-SMTOC3H5OTMS]; 243[SMTOC5H5OTMS]; 191[SMTOCHOTMS]; 167[C6H6OTMS]
UV Spectra
IR Spectra OH group: 3500cm-1; five-membered ring ketone: 1740cm-1; ester corbonyl: 1730cm-1; conjugated aldehyde: 1690cm-1; trans unsaturation: 980cm-1 <<8107>>
NMR Spectra
Chromatograms




Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox