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Isophthalic acid, isohexyl 4-methoxyphenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, isohexyl 4-methoxyphenyl ester
SpectraBase Compound ID BL09KM3bPbe
InChI InChI=1S/C21H24O5/c1-15(2)6-5-13-25-20(22)16-7-4-8-17(14-16)21(23)26-19-11-9-18(24-3)10-12-19/h4,7-12,14-15H,5-6,13H2,1-3H3
InChIKey PYVSIZLMLBGAHJ-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 Akju9HLf8Uy
Name Isophthalic acid, isohexyl 4-methoxyphenyl 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/c1-15(2)6-5-13-25-20(22)16-7-4-8-17(14-16)21(23)26-19-11-9-18(24-3)10-12-19/h4,7-12,14-15H,5-6,13H2,1-3H3
InChIKey PYVSIZLMLBGAHJ-UHFFFAOYSA-N
Molecular Weight 356.418 g/mol
SMILES C1=C(C=CC(=C1)OC)OC(C1=CC(=CC=C1)C(OCCCC(C)C)=O)=O