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4'-(Heptafluorobutyryl)oxy-2'-methyl-3,4,5-trimethoxychalcone (isomer 2)

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4'-(Heptafluorobutyryl)oxy-2'-methyl-3,4,5-trimethoxychalcone (isomer 2)
SpectraBase Compound ID 5BuLW05KIqK
InChI InChI=1S/C23H19F7O6/c1-12-9-14(36-20(32)21(24,25)22(26,27)23(28,29)30)6-7-15(12)16(31)8-5-13-10-17(33-2)19(35-4)18(11-13)34-3/h5-11H,1-4H3/b8-5+
InChIKey RCCMQCOXOIGSLE-VMPITWQZSA-N
Mol Weight 524.39 g/mol
Molecular Formula C23H19F7O6
Exact Mass 524.106985 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ghsIEHy4sI
Name 4'-(Heptafluorobutyryl)oxy-2'-methyl-3,4,5-trimethoxychalcone (isomer 2)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 524.106985467 u
Formula C23H19F7O6
InChI InChI=1S/C23H19F7O6/c1-12-9-14(36-20(32)21(24,25)22(26,27)23(28,29)30)6-7-15(12)16(31)8-5-13-10-17(33-2)19(35-4)18(11-13)34-3/h5-11H,1-4H3/b8-5+
InChIKey RCCMQCOXOIGSLE-VMPITWQZSA-N
Molecular Weight 524.388 g/mol
SMILES C1(=C(C=C(C=C1)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C)C(\C=C\C=1C=C(OC)C(OC)=C(OC)C1)=O