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Diethylmalonic acid, heptadecyl 2,4,5-trifluorobenzyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, heptadecyl 2,4,5-trifluorobenzyl ester
SpectraBase Compound ID BCloBQ2K9Ll
InChI InChI=1S/C31H49F3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37-29(35)31(5-2,6-3)30(36)38-24-25-22-27(33)28(34)23-26(25)32/h22-23H,4-21,24H2,1-3H3
InChIKey FKRCPQUFMSSHME-UHFFFAOYSA-N
Mol Weight 542.7 g/mol
Molecular Formula C31H49F3O4
Exact Mass 542.358295 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HDUm9PrPhJH
Name Diethylmalonic acid, heptadecyl 2,4,5-trifluorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 542.358294543 u
Formula C31H49F3O4
InChI InChI=1S/C31H49F3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37-29(35)31(5-2,6-3)30(36)38-24-25-22-27(33)28(34)23-26(25)32/h22-23H,4-21,24H2,1-3H3
InChIKey FKRCPQUFMSSHME-UHFFFAOYSA-N
Molecular Weight 542.724 g/mol
SMILES CCC(C(OCCCCCCCCCCCCCCCCC)=O)(C(OCC1=C(C=C(C(=C1)F)F)F)=O)CC