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Terephthalic acid, 2-isopropylphenyl propyl ester

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

Terephthalic acid, 2-isopropylphenyl propyl ester
SpectraBase Compound ID B6Itv5oJbtG
InChI InChI=1S/C20H22O4/c1-4-13-23-19(21)15-9-11-16(12-10-15)20(22)24-18-8-6-5-7-17(18)14(2)3/h5-12,14H,4,13H2,1-3H3
InChIKey WKEWEOQIUCBJFL-UHFFFAOYSA-N
Mol Weight 326.39 g/mol
Molecular Formula C20H22O4
Exact Mass 326.151809 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ILaEaVPgHD8
Name Terephthalic acid, 2-isopropylphenyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 326.151809184 u
Formula C20H22O4
InChI InChI=1S/C20H22O4/c1-4-13-23-19(21)15-9-11-16(12-10-15)20(22)24-18-8-6-5-7-17(18)14(2)3/h5-12,14H,4,13H2,1-3H3
InChIKey WKEWEOQIUCBJFL-UHFFFAOYSA-N
Molecular Weight 326.392 g/mol
SMILES CCCOC(C1=CC=C(C=C1)C(OC1=C(C(C)C)C=CC=C1)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.925608