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Terephthalic acid, 2,2,3,3,4,4,4-heptafluorobutyl pentyl ester

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Terephthalic acid, 2,2,3,3,4,4,4-heptafluorobutyl pentyl ester
SpectraBase Compound ID Gz07uonK6fE
InChI InChI=1S/C17H17F7O4/c1-2-3-4-9-27-13(25)11-5-7-12(8-6-11)14(26)28-10-15(18,19)16(20,21)17(22,23)24/h5-8H,2-4,9-10H2,1H3
InChIKey WKCXVGTYCRCOOZ-UHFFFAOYSA-N
Mol Weight 418.31 g/mol
Molecular Formula C17H17F7O4
Exact Mass 418.101506 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Bsyb10f1Afu
Name Terephthalic acid, 2,2,3,3,4,4,4-heptafluorobutyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.101506164 u
Formula C17H17F7O4
InChI InChI=1S/C17H17F7O4/c1-2-3-4-9-27-13(25)11-5-7-12(8-6-11)14(26)28-10-15(18,19)16(20,21)17(22,23)24/h5-8H,2-4,9-10H2,1H3
InChIKey WKCXVGTYCRCOOZ-UHFFFAOYSA-N
Molecular Weight 418.308 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCC)=O)C(=O)OCC(C(C(F)(F)F)(F)F)(F)F