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

View entire compound with spectra: 1 NMR

Diethylmalonic acid, pentadecyl 2,4,5-trifluorobenzyl ester
SpectraBase Compound ID 6pf10wmEk0l
InChI InChI=1S/C29H45F3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-35-27(33)29(5-2,6-3)28(34)36-22-23-20-25(31)26(32)21-24(23)30/h20-21H,4-19,22H2,1-3H3
InChIKey KHKZMXBSYZBBCM-UHFFFAOYSA-N
Mol Weight 514.7 g/mol
Molecular Formula C29H45F3O4
Exact Mass 514.326994 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CfOlQIw8xSh
Name Diethylmalonic acid, pentadecyl 2,4,5-trifluorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 514.326994414 u
Formula C29H45F3O4
InChI InChI=1S/C29H45F3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-35-27(33)29(5-2,6-3)28(34)36-22-23-20-25(31)26(32)21-24(23)30/h20-21H,4-19,22H2,1-3H3
InChIKey KHKZMXBSYZBBCM-UHFFFAOYSA-N
Molecular Weight 514.670 g/mol
SMILES CCC(C(OCCCCCCCCCCCCCCC)=O)(C(OCC1=C(C=C(C(=C1)F)F)F)=O)CC