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Ethyl trans-caffeate, bis(pentafluoropropionate)

View entire compound with spectra: 1 NMR

Ethyl trans-caffeate, bis(pentafluoropropionate)
SpectraBase Compound ID 2G5ZnPmmwMi
InChI InChI=1S/C17H10F10O6/c1-2-31-11(28)6-4-8-3-5-9(32-12(29)14(18,19)16(22,23)24)10(7-8)33-13(30)15(20,21)17(25,26)27/h3-7H,2H2,1H3/b6-4+
InChIKey LRKCGXRAAYYIFH-GQCTYLIASA-N
Mol Weight 500.25 g/mol
Molecular Formula C17H10F10O6
Exact Mass 500.03177 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EAtrOj46Xrx
Name Ethyl trans-caffeate, bis(pentafluoropropionate)
Comments Computed using HOSE algorithm
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Exact Mass 500.031769666 u
Formula C17H10F10O6
InChI InChI=1S/C17H10F10O6/c1-2-31-11(28)6-4-8-3-5-9(32-12(29)14(18,19)16(22,23)24)10(7-8)33-13(30)15(20,21)17(25,26)27/h3-7H,2H2,1H3/b6-4+
InChIKey LRKCGXRAAYYIFH-GQCTYLIASA-N
Molecular Weight 500.245 g/mol
SMILES C(\C=C\C1=CC(OC(C(C(F)(F)F)(F)F)=O)=C(C=C1)OC(C(C(F)(F)F)(F)F)=O)(OCC)=O