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Isophthalic acid, heptyl pentafluorobenzyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, heptyl pentafluorobenzyl ester
SpectraBase Compound ID A7AN5pvHs3w
InChI InChI=1S/C22H21F5O4/c1-2-3-4-5-6-10-30-21(28)13-8-7-9-14(11-13)22(29)31-12-15-16(23)18(25)20(27)19(26)17(15)24/h7-9,11H,2-6,10,12H2,1H3
InChIKey KENQWTRUQXOWFH-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 2dhYVzVdWin
Name Isophthalic acid, heptyl pentafluorobenzyl 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/c1-2-3-4-5-6-10-30-21(28)13-8-7-9-14(11-13)22(29)31-12-15-16(23)18(25)20(27)19(26)17(15)24/h7-9,11H,2-6,10,12H2,1H3
InChIKey KENQWTRUQXOWFH-UHFFFAOYSA-N
Molecular Weight 444.398 g/mol
SMILES CCCCCCCOC(C=1C=C(C(OCC=2C(=C(C(=C(F)C2F)F)F)F)=O)C=CC1)=O