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Isophthalic acid, 4-chloro-3-methylphenyl isobutyl ester

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Isophthalic acid, 4-chloro-3-methylphenyl isobutyl ester
SpectraBase Compound ID jfUVN9qQkm
InChI InChI=1S/C19H19ClO4/c1-12(2)11-23-18(21)14-5-4-6-15(10-14)19(22)24-16-7-8-17(20)13(3)9-16/h4-10,12H,11H2,1-3H3
InChIKey ZXWMMGHJLWLQFH-UHFFFAOYSA-N
Mol Weight 346.81 g/mol
Molecular Formula C19H19ClO4
Exact Mass 346.097187 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID INZZFlTNGpp
Name Isophthalic acid, 4-chloro-3-methylphenyl isobutyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 346.097186788 u
Formula C19H19ClO4
InChI InChI=1S/C19H19ClO4/c1-12(2)11-23-18(21)14-5-4-6-15(10-14)19(22)24-16-7-8-17(20)13(3)9-16/h4-10,12H,11H2,1-3H3
InChIKey ZXWMMGHJLWLQFH-UHFFFAOYSA-N
Molecular Weight 346.810 g/mol
SMILES C1=C(C=C(C(=C1)Cl)C)OC(C1=CC(=CC=C1)C(OCC(C)C)=O)=O