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Terephthalic acid, butyl 2-chloropropyl ester

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

Terephthalic acid, butyl 2-chloropropyl ester
SpectraBase Compound ID 8FgeOglx1Xi
InChI InChI=1S/C15H19ClO4/c1-3-4-9-19-14(17)12-5-7-13(8-6-12)15(18)20-10-11(2)16/h5-8,11H,3-4,9-10H2,1-2H3
InChIKey DHOOBYDBBTWSFJ-UHFFFAOYSA-N
Mol Weight 298.77 g/mol
Molecular Formula C15H19ClO4
Exact Mass 298.097187 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HrgztKGUQ42
Name Terephthalic acid, butyl 2-chloropropyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 298.097186788 u
Formula C15H19ClO4
InChI InChI=1S/C15H19ClO4/c1-3-4-9-19-14(17)12-5-7-13(8-6-12)15(18)20-10-11(2)16/h5-8,11H,3-4,9-10H2,1-2H3
InChIKey DHOOBYDBBTWSFJ-UHFFFAOYSA-N
SMILES C1=C(C=CC(=C1)C(OCC(C)Cl)=O)C(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.949814