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Terephthalic acid, 2-iodobenzyl pentyl ester

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

Terephthalic acid, 2-iodobenzyl pentyl ester
SpectraBase Compound ID FSyc4BSOwVZ
InChI InChI=1S/C20H21IO4/c1-2-3-6-13-24-19(22)15-9-11-16(12-10-15)20(23)25-14-17-7-4-5-8-18(17)21/h4-5,7-12H,2-3,6,13-14H2,1H3
InChIKey GCQJVTNIIHMLGS-UHFFFAOYSA-N
Mol Weight 452.29 g/mol
Molecular Formula C20H21IO4
Exact Mass 452.048454 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6M1Ix7ZGX0d
Name Terephthalic acid, 2-iodobenzyl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.048454152 u
Formula C20H21IO4
InChI InChI=1S/C20H21IO4/c1-2-3-6-13-24-19(22)15-9-11-16(12-10-15)20(23)25-14-17-7-4-5-8-18(17)21/h4-5,7-12H,2-3,6,13-14H2,1H3
InChIKey GCQJVTNIIHMLGS-UHFFFAOYSA-N
Molecular Weight 452.288 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCC)=O)C(=O)OCC1=C(C=CC=C1)I
Spectrum/Structure Validation Score (Vapor Phase IR) 0.915269