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Terephthalic acid, 2-methylthiophenyl pentyl ester

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

Terephthalic acid, 2-methylthiophenyl pentyl ester
SpectraBase Compound ID 2JOvQej3SSY
InChI InChI=1S/C20H22O4S/c1-3-4-7-14-23-19(21)15-10-12-16(13-11-15)20(22)24-17-8-5-6-9-18(17)25-2/h5-6,8-13H,3-4,7,14H2,1-2H3
InChIKey AWOURWOKAZXFHV-UHFFFAOYSA-N
Mol Weight 358.45 g/mol
Molecular Formula C20H22O4S
Exact Mass 358.12388 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9twJB1JQMez
Name Terephthalic acid, 2-methylthiophenyl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 358.123880358 u
Formula C20H22O4S
InChI InChI=1S/C20H22O4S/c1-3-4-7-14-23-19(21)15-10-12-16(13-11-15)20(22)24-17-8-5-6-9-18(17)25-2/h5-6,8-13H,3-4,7,14H2,1-2H3
InChIKey AWOURWOKAZXFHV-UHFFFAOYSA-N
Molecular Weight 358.452 g/mol
SMILES C1=CC(=CC=C1C(OC1=C(SC)C=CC=C1)=O)C(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.915543