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Isophthalic acid, isohexyl 2,4,6-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, isohexyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID 4iLpR1ExJ3U
InChI InChI=1S/C20H19Cl3O4/c1-12(2)5-4-8-26-19(24)13-6-3-7-14(9-13)20(25)27-18-16(22)10-15(21)11-17(18)23/h3,6-7,9-12H,4-5,8H2,1-2H3
InChIKey LVMCVVFVSMWVMX-UHFFFAOYSA-N
Mol Weight 429.73 g/mol
Molecular Formula C20H19Cl3O4
Exact Mass 428.034892 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FQFbG1Hq0N1
Name Isophthalic acid, isohexyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 428.034892188 u
Formula C20H19Cl3O4
InChI InChI=1S/C20H19Cl3O4/c1-12(2)5-4-8-26-19(24)13-6-3-7-14(9-13)20(25)27-18-16(22)10-15(21)11-17(18)23/h3,6-7,9-12H,4-5,8H2,1-2H3
InChIKey LVMCVVFVSMWVMX-UHFFFAOYSA-N
Molecular Weight 429.727 g/mol
SMILES CC(C)CCCOC(C=1C=C(C(OC2=C(C=C(Cl)C=C2Cl)Cl)=O)C=CC1)=O