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Isophthalic acid, butyl 2-isopropoxyphenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, butyl 2-isopropoxyphenyl ester
SpectraBase Compound ID 4pfOgenOZO1
InChI InChI=1S/C21H24O5/c1-4-5-13-24-20(22)16-9-8-10-17(14-16)21(23)26-19-12-7-6-11-18(19)25-15(2)3/h6-12,14-15H,4-5,13H2,1-3H3
InChIKey RNMVKEBHNRFUPV-UHFFFAOYSA-N
Mol Weight 356.42 g/mol
Molecular Formula C21H24O5
Exact Mass 356.162374 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7ziSL6SPYlH
Name Isophthalic acid, butyl 2-isopropoxyphenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 356.162373868 u
Formula C21H24O5
InChI InChI=1S/C21H24O5/c1-4-5-13-24-20(22)16-9-8-10-17(14-16)21(23)26-19-12-7-6-11-18(19)25-15(2)3/h6-12,14-15H,4-5,13H2,1-3H3
InChIKey RNMVKEBHNRFUPV-UHFFFAOYSA-N
Molecular Weight 356.418 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCC)=O)=O)=C(C=C1)OC(C)C