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Terephthalic acid, isobutyl pentyl ester

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

Terephthalic acid, isobutyl pentyl ester
SpectraBase Compound ID IXMD9OV8VuZ
InChI InChI=1S/C17H24O4/c1-4-5-6-11-20-16(18)14-7-9-15(10-8-14)17(19)21-12-13(2)3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKey QCSAHCGQUUVWRF-UHFFFAOYSA-N
Mol Weight 292.38 g/mol
Molecular Formula C17H24O4
Exact Mass 292.167459 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BtSD36k7ELn
Name Terephthalic acid, isobutyl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 292.167459249 u
Formula C17H24O4
InChI InChI=1S/C17H24O4/c1-4-5-6-11-20-16(18)14-7-9-15(10-8-14)17(19)21-12-13(2)3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKey QCSAHCGQUUVWRF-UHFFFAOYSA-N
SMILES C1(=CC=C(C=C1)C(OCC(C)C)=O)C(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.930907