For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Terephthalic acid, 4-cyanophenyl isohexyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, 4-cyanophenyl isohexyl ester
SpectraBase Compound ID 5iIXgjzHCwu
InChI InChI=1S/C21H21NO4/c1-15(2)4-3-13-25-20(23)17-7-9-18(10-8-17)21(24)26-19-11-5-16(14-22)6-12-19/h5-12,15H,3-4,13H2,1-2H3
InChIKey WFXSMOJGFLXJDS-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

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 80Djq4CvaFa
Name Terephthalic 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)4-3-13-25-20(23)17-7-9-18(10-8-17)21(24)26-19-11-5-16(14-22)6-12-19/h5-12,15H,3-4,13H2,1-2H3
InChIKey WFXSMOJGFLXJDS-UHFFFAOYSA-N
Molecular Weight 351.402 g/mol
SMILES C1(=CC=C(C=C1)C(OC1=CC=C(C=C1)C#N)=O)C(OCCCC(C)C)=O