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Terephthalic acid, 3-chlorobenzyl propyl ester

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

Terephthalic acid, 3-chlorobenzyl propyl ester
SpectraBase Compound ID EDGwZqfCqkU
InChI InChI=1S/C18H17ClO4/c1-2-10-22-17(20)14-6-8-15(9-7-14)18(21)23-12-13-4-3-5-16(19)11-13/h3-9,11H,2,10,12H2,1H3
InChIKey KAKGLFXWPMBZAZ-UHFFFAOYSA-N
Mol Weight 332.78 g/mol
Molecular Formula C18H17ClO4
Exact Mass 332.081537 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GMXwQTLIg5I
Name Terephthalic acid, 3-chlorobenzyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 332.081536723 u
Formula C18H17ClO4
InChI InChI=1S/C18H17ClO4/c1-2-10-22-17(20)14-6-8-15(9-7-14)18(21)23-12-13-4-3-5-16(19)11-13/h3-9,11H,2,10,12H2,1H3
InChIKey KAKGLFXWPMBZAZ-UHFFFAOYSA-N
Molecular Weight 332.783 g/mol
SMILES C1=CC(=CC=C1C(OCCC)=O)C(OCC1=CC(=CC=C1)Cl)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.93028