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Terephthalic acid, nonyl 4-octyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Terephthalic acid, nonyl 4-octyl ester
SpectraBase Compound ID DOWkch7zRTj
InChI InChI=1S/C25H40O4/c1-4-7-9-10-11-12-13-20-28-24(26)21-16-18-22(19-17-21)25(27)29-23(14-6-3)15-8-5-2/h16-19,23H,4-15,20H2,1-3H3
InChIKey JDSXOCAVUWPIND-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3q88FfregWM
Name Terephthalic acid, nonyl 4-octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-7-9-10-11-12-13-20-28-24(26)21-16-18-22(19-17-21)25(27)29-23(14-6-3)15-8-5-2/h16-19,23H,4-15,20H2,1-3H3
InChIKey JDSXOCAVUWPIND-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C1=C(C=CC(=C1)C(OC(CCCC)CCC)=O)C(OCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.885532