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Isophthalic acid, butyl 2-chloroethyl ester

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

Isophthalic acid, butyl 2-chloroethyl ester
SpectraBase Compound ID Jbm6vv9HO6p
InChI InChI=1S/C14H17ClO4/c1-2-3-8-18-13(16)11-5-4-6-12(10-11)14(17)19-9-7-15/h4-6,10H,2-3,7-9H2,1H3
InChIKey LYGAXOOCKBINHY-UHFFFAOYSA-N
Mol Weight 284.74 g/mol
Molecular Formula C14H17ClO4
Exact Mass 284.081537 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1rRINCxES2Y
Name Isophthalic acid, butyl 2-chloroethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 284.081536723 u
Formula C14H17ClO4
InChI InChI=1S/C14H17ClO4/c1-2-3-8-18-13(16)11-5-4-6-12(10-11)14(17)19-9-7-15/h4-6,10H,2-3,7-9H2,1H3
InChIKey LYGAXOOCKBINHY-UHFFFAOYSA-N
Molecular Weight 284.739 g/mol
SMILES C1(=CC(=CC=C1)C(OCCCl)=O)C(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.946915