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Phthalic acid, isobutyl 1-(pentafluorophenyl)ethyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, isobutyl 1-(pentafluorophenyl)ethyl ester
SpectraBase Compound ID K4TKDTmwSoo
InChI InChI=1S/C20H17F5O4/c1-9(2)8-28-19(26)11-6-4-5-7-12(11)20(27)29-10(3)13-14(21)16(23)18(25)17(24)15(13)22/h4-7,9-10H,8H2,1-3H3
InChIKey QGIRVQWGMMBLTB-UHFFFAOYSA-N
Mol Weight 416.34 g/mol
Molecular Formula C20H17F5O4
Exact Mass 416.1047 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BrOkJ5PckcX
Name Phthalic acid, isobutyl 1-(pentafluorophenyl)ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 416.104699838 u
Formula C20H17F5O4
InChI InChI=1S/C20H17F5O4/c1-9(2)8-28-19(26)11-6-4-5-7-12(11)20(27)29-10(3)13-14(21)16(23)18(25)17(24)15(13)22/h4-7,9-10H,8H2,1-3H3
InChIKey QGIRVQWGMMBLTB-UHFFFAOYSA-N
Molecular Weight 416.344 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OC(C)C1=C(C(=C(C(=C1F)F)F)F)F)C(=O)OCC(C)C