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Diethylmalonic acid, octyl pentafluorophenyl ester

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Diethylmalonic acid, octyl pentafluorophenyl ester
SpectraBase Compound ID A7BfBVy6YhJ
InChI InChI=1S/C21H27F5O4/c1-4-7-8-9-10-11-12-29-19(27)21(5-2,6-3)20(28)30-18-16(25)14(23)13(22)15(24)17(18)26/h4-12H2,1-3H3
InChIKey BCUDDIXAHXMQKA-UHFFFAOYSA-N
Mol Weight 438.44 g/mol
Molecular Formula C21H27F5O4
Exact Mass 438.18295 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ldk6Fhx6yJN
Name Diethylmalonic acid, octyl pentafluorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 438.182950160 u
Formula C21H27F5O4
InChI InChI=1S/C21H27F5O4/c1-4-7-8-9-10-11-12-29-19(27)21(5-2,6-3)20(28)30-18-16(25)14(23)13(22)15(24)17(18)26/h4-12H2,1-3H3
InChIKey BCUDDIXAHXMQKA-UHFFFAOYSA-N
Molecular Weight 438.435 g/mol
SMILES CCC(C(OCCCCCCCC)=O)(C(OC1=C(C(=C(C(=C1F)F)F)F)F)=O)CC