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Isophthalic acid, 4-cyanophenyl isohexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 4-cyanophenyl isohexyl ester
SpectraBase Compound ID 3PhchBTI3py
InChI InChI=1S/C21H21NO4/c1-15(2)5-4-12-25-20(23)17-6-3-7-18(13-17)21(24)26-19-10-8-16(14-22)9-11-19/h3,6-11,13,15H,4-5,12H2,1-2H3
InChIKey WCRATETXNJRCPF-UHFFFAOYSA-N
Mol Weight 351.4 g/mol
Molecular Formula C21H21NO4
Exact Mass 351.147058 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9Y3JAT64i6v
Name Isophthalic acid, 4-cyanophenyl isohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 351.147058156 u
Formula C21H21NO4
InChI InChI=1S/C21H21NO4/c1-15(2)5-4-12-25-20(23)17-6-3-7-18(13-17)21(24)26-19-10-8-16(14-22)9-11-19/h3,6-11,13,15H,4-5,12H2,1-2H3
InChIKey WCRATETXNJRCPF-UHFFFAOYSA-N
Molecular Weight 351.402 g/mol
SMILES C1(=CC=C(C=C1)OC(C1=CC(=CC=C1)C(OCCCC(C)C)=O)=O)C#N