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Terephthalic acid, 2-ethylhexyl isobutyl ester

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

Terephthalic acid, 2-ethylhexyl isobutyl ester
SpectraBase Compound ID 5QCZ0bVWSvT
InChI InChI=1S/C20H30O4/c1-5-7-8-16(6-2)14-24-20(22)18-11-9-17(10-12-18)19(21)23-13-15(3)4/h9-12,15-16H,5-8,13-14H2,1-4H3
InChIKey CHBSYWSVNSTLLP-UHFFFAOYSA-N
Mol Weight 334.46 g/mol
Molecular Formula C20H30O4
Exact Mass 334.214409 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EwnZ2YMt8T7
Name Terephthalic acid, 2-ethylhexyl isobutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 334.214409442 u
Formula C20H30O4
InChI InChI=1S/C20H30O4/c1-5-7-8-16(6-2)14-24-20(22)18-11-9-17(10-12-18)19(21)23-13-15(3)4/h9-12,15-16H,5-8,13-14H2,1-4H3
InChIKey CHBSYWSVNSTLLP-UHFFFAOYSA-N
Molecular Weight 334.456 g/mol
SMILES CC(COC(=O)C1=CC=C(C=C1)C(=O)OCC(CCCC)CC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.972187