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Dimethylmalonic acid, isohexyl pentafluorophenyl ester

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Dimethylmalonic acid, isohexyl pentafluorophenyl ester
SpectraBase Compound ID 53VkjUPny8x
InChI InChI=1S/C17H19F5O4/c1-8(2)6-5-7-25-15(23)17(3,4)16(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h8H,5-7H2,1-4H3
InChIKey KRLAYCLHTKNNET-UHFFFAOYSA-N
Mol Weight 382.33 g/mol
Molecular Formula C17H19F5O4
Exact Mass 382.12035 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FZHnSZDGjpY
Name Dimethylmalonic acid, isohexyl pentafluorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 382.120349903 u
Formula C17H19F5O4
InChI InChI=1S/C17H19F5O4/c1-8(2)6-5-7-25-15(23)17(3,4)16(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h8H,5-7H2,1-4H3
InChIKey KRLAYCLHTKNNET-UHFFFAOYSA-N
Molecular Weight 382.327 g/mol
SMILES C1(=C(C(=C(C(=C1F)OC(C(C)(C)C(OCCCC(C)C)=O)=O)F)F)F)F