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Diethylmalonic acid, pentafluorobenzyl tridecyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, pentafluorobenzyl tridecyl ester
SpectraBase Compound ID DC7Oth1qkqY
InChI InChI=1S/C27H39F5O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-35-25(33)27(5-2,6-3)26(34)36-18-19-20(28)22(30)24(32)23(31)21(19)29/h4-18H2,1-3H3
InChIKey DPADUJMSLSQPAS-UHFFFAOYSA-N
Mol Weight 522.6 g/mol
Molecular Formula C27H39F5O4
Exact Mass 522.276851 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EULjGJOxCrX
Name Diethylmalonic acid, pentafluorobenzyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 522.276850547 u
Formula C27H39F5O4
InChI InChI=1S/C27H39F5O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-35-25(33)27(5-2,6-3)26(34)36-18-19-20(28)22(30)24(32)23(31)21(19)29/h4-18H2,1-3H3
InChIKey DPADUJMSLSQPAS-UHFFFAOYSA-N
Molecular Weight 522.597 g/mol
SMILES CCC(C(OCCCCCCCCCCCCC)=O)(C(OCC1=C(C(=C(C(=C1F)F)F)F)F)=O)CC