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Diethylmalonic acid, nonyl pentafluorobenzyl ester

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Diethylmalonic acid, nonyl pentafluorobenzyl ester
SpectraBase Compound ID KyutRS8hhgI
InChI InChI=1S/C23H31F5O4/c1-4-7-8-9-10-11-12-13-31-21(29)23(5-2,6-3)22(30)32-14-15-16(24)18(26)20(28)19(27)17(15)25/h4-14H2,1-3H3
InChIKey LBAYCALHRRYLFY-UHFFFAOYSA-N
Mol Weight 466.49 g/mol
Molecular Formula C23H31F5O4
Exact Mass 466.21425 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5AFB6G6ZfTP
Name Diethylmalonic acid, nonyl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 466.214250289 u
Formula C23H31F5O4
InChI InChI=1S/C23H31F5O4/c1-4-7-8-9-10-11-12-13-31-21(29)23(5-2,6-3)22(30)32-14-15-16(24)18(26)20(28)19(27)17(15)25/h4-14H2,1-3H3
InChIKey LBAYCALHRRYLFY-UHFFFAOYSA-N
Molecular Weight 466.489 g/mol
SMILES CCC(C(OCCCCCCCCC)=O)(C(OCC1=C(C(=C(C(=C1F)F)F)F)F)=O)CC