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Diethylmalonic acid, isobutyl pentafluorobenzyl ester

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Diethylmalonic acid, isobutyl pentafluorobenzyl ester
SpectraBase Compound ID JmXs9nmh6B6
InChI InChI=1S/C18H21F5O4/c1-5-18(6-2,16(24)26-7-9(3)4)17(25)27-8-10-11(19)13(21)15(23)14(22)12(10)20/h9H,5-8H2,1-4H3
InChIKey VUBJOQJAJWGUEA-UHFFFAOYSA-N
Mol Weight 396.35 g/mol
Molecular Formula C18H21F5O4
Exact Mass 396.136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2CuiKChdaXZ
Name Diethylmalonic acid, isobutyl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 396.135999967 u
Formula C18H21F5O4
InChI InChI=1S/C18H21F5O4/c1-5-18(6-2,16(24)26-7-9(3)4)17(25)27-8-10-11(19)13(21)15(23)14(22)12(10)20/h9H,5-8H2,1-4H3
InChIKey VUBJOQJAJWGUEA-UHFFFAOYSA-N
Molecular Weight 396.354 g/mol
SMILES CCC(C(OCC(C)C)=O)(C(OCC1=C(C(=C(C(=C1F)F)F)F)F)=O)CC