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Terephthalic acid, hexyl 1-(pentafluorophenyl)ethyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, hexyl 1-(pentafluorophenyl)ethyl ester
SpectraBase Compound ID KY7Xc5nXyxS
InChI InChI=1S/C22H21F5O4/c1-3-4-5-6-11-30-21(28)13-7-9-14(10-8-13)22(29)31-12(2)15-16(23)18(25)20(27)19(26)17(15)24/h7-10,12H,3-6,11H2,1-2H3
InChIKey GISODLKDJKLMBH-UHFFFAOYSA-N
Mol Weight 444.4 g/mol
Molecular Formula C22H21F5O4
Exact Mass 444.136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HBrgroMZoSi
Name Terephthalic acid, hexyl 1-(pentafluorophenyl)ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 444.135999967 u
Formula C22H21F5O4
InChI InChI=1S/C22H21F5O4/c1-3-4-5-6-11-30-21(28)13-7-9-14(10-8-13)22(29)31-12(2)15-16(23)18(25)20(27)19(26)17(15)24/h7-10,12H,3-6,11H2,1-2H3
InChIKey GISODLKDJKLMBH-UHFFFAOYSA-N
Molecular Weight 444.398 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCC)=O)C(=O)OC(C1=C(C(=C(C(=C1F)F)F)F)F)C