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Sebacic acid, isobutyl pentafluorophenyl ester

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Sebacic acid, isobutyl pentafluorophenyl ester
SpectraBase Compound ID KvRiEIANfIL
InChI InChI=1S/C20H25F5O4/c1-12(2)11-28-13(26)9-7-5-3-4-6-8-10-14(27)29-20-18(24)16(22)15(21)17(23)19(20)25/h12H,3-11H2,1-2H3
InChIKey MLQZUYCSYNORDS-UHFFFAOYSA-N
Mol Weight 424.41 g/mol
Molecular Formula C20H25F5O4
Exact Mass 424.1673 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID S60otRlcoE
Name Sebacic acid, isobutyl pentafluorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 424.167300096 u
Formula C20H25F5O4
InChI InChI=1S/C20H25F5O4/c1-12(2)11-28-13(26)9-7-5-3-4-6-8-10-14(27)29-20-18(24)16(22)15(21)17(23)19(20)25/h12H,3-11H2,1-2H3
InChIKey MLQZUYCSYNORDS-UHFFFAOYSA-N
Molecular Weight 424.408 g/mol
SMILES C(C(OC1=C(C(=C(C(=C1F)F)F)F)F)=O)CCCCCCCC(OCC(C)C)=O