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Isophthalic acid, 2-ethylhexyl nonyl ester

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

Isophthalic acid, 2-ethylhexyl nonyl ester
SpectraBase Compound ID EgbbFF1TPMW
InChI InChI=1S/C25H40O4/c1-4-7-9-10-11-12-13-18-28-24(26)22-16-14-17-23(19-22)25(27)29-20-21(6-3)15-8-5-2/h14,16-17,19,21H,4-13,15,18,20H2,1-3H3
InChIKey JAIDSYZYMDTOOR-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 6eWANv6KnfI
Name Isophthalic acid, 2-ethylhexyl nonyl 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/c1-4-7-9-10-11-12-13-18-28-24(26)22-16-14-17-23(19-22)25(27)29-20-21(6-3)15-8-5-2/h14,16-17,19,21H,4-13,15,18,20H2,1-3H3
InChIKey JAIDSYZYMDTOOR-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES CCCCCCCCCOC(C=1C=C(C(OCC(CCCC)CC)=O)C=CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.813584