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Terephthalic acid, butyl 3-chlorobenzyl ester

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

Terephthalic acid, butyl 3-chlorobenzyl ester
SpectraBase Compound ID DMOzH2uCsEn
InChI InChI=1S/C19H19ClO4/c1-2-3-11-23-18(21)15-7-9-16(10-8-15)19(22)24-13-14-5-4-6-17(20)12-14/h4-10,12H,2-3,11,13H2,1H3
InChIKey ORTKWBGBIGZXFQ-UHFFFAOYSA-N
Mol Weight 346.81 g/mol
Molecular Formula C19H19ClO4
Exact Mass 346.097187 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4Vw6f4dUwLa
Name Terephthalic acid, butyl 3-chlorobenzyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 346.097186788 u
Formula C19H19ClO4
InChI InChI=1S/C19H19ClO4/c1-2-3-11-23-18(21)15-7-9-16(10-8-15)19(22)24-13-14-5-4-6-17(20)12-14/h4-10,12H,2-3,11,13H2,1H3
InChIKey ORTKWBGBIGZXFQ-UHFFFAOYSA-N
Molecular Weight 346.810 g/mol
SMILES C1=CC(=CC=C1C(OCCCC)=O)C(OCC1=CC(=CC=C1)Cl)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.912102