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(2Z)-2-Butenedioic acid, mono(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 Raman

(2Z)-2-Butenedioic acid, mono(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) ester
SpectraBase Compound ID KGZ4uDF71wH
InChI InChI=1S/C12H7F13O4/c13-7(14,3-4-29-6(28)2-1-5(26)27)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-2H,3-4H2,(H,26,27)/b2-1+
InChIKey ASNBYHYBHIOMQG-OWOJBTEDSA-N
Mol Weight 462.16 g/mol
Molecular Formula C12H7F13O4
Exact Mass 462.013675 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4PrtpeOQn0r
Name (2Z)-2-Butenedioic acid, mono(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 462.013674820 u
Formula C12H7F13O4
InChI InChI=1S/C12H7F13O4/c13-7(14,3-4-29-6(28)2-1-5(26)27)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-2H,3-4H2,(H,26,27)/b2-1+
InChIKey ASNBYHYBHIOMQG-OWOJBTEDSA-N
Molecular Weight 462.163 g/mol
SMILES OC(\C=C\C(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)=O)=O