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Terephthalic acid, heptyl 1-(pentafluorophenyl)ethyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, heptyl 1-(pentafluorophenyl)ethyl ester
SpectraBase Compound ID 1MXcwLODZCF
InChI InChI=1S/C23H23F5O4/c1-3-4-5-6-7-12-31-22(29)14-8-10-15(11-9-14)23(30)32-13(2)16-17(24)19(26)21(28)20(27)18(16)25/h8-11,13H,3-7,12H2,1-2H3
InChIKey LNFVSFQOPMBOEL-UHFFFAOYSA-N
Mol Weight 458.43 g/mol
Molecular Formula C23H23F5O4
Exact Mass 458.15165 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IsBBRW2bO2I
Name Terephthalic acid, heptyl 1-(pentafluorophenyl)ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 458.151650032 u
Formula C23H23F5O4
InChI InChI=1S/C23H23F5O4/c1-3-4-5-6-7-12-31-22(29)14-8-10-15(11-9-14)23(30)32-13(2)16-17(24)19(26)21(28)20(27)18(16)25/h8-11,13H,3-7,12H2,1-2H3
InChIKey LNFVSFQOPMBOEL-UHFFFAOYSA-N
Molecular Weight 458.425 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCC)=O)C(=O)OC(C1=C(C(=C(C(=C1F)F)F)F)F)C