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Fumaric acid, 4-chlorobenzyl ethyl ester

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Fumaric acid, 4-chlorobenzyl ethyl ester
SpectraBase Compound ID IUfgMV1zipC
InChI InChI=1S/C13H13ClO4/c1-2-17-12(15)7-8-13(16)18-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3/b8-7+
InChIKey KKOATVZUSJANNE-BQYQJAHWSA-N
Mol Weight 268.7 g/mol
Molecular Formula C13H13ClO4
Exact Mass 268.050237 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID J3gSPfUVyLI
Name Fumaric acid, 4-chlorobenzyl ethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 268.050236595 u
Formula C13H13ClO4
InChI InChI=1S/C13H13ClO4/c1-2-17-12(15)7-8-13(16)18-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3/b8-7+
InChIKey KKOATVZUSJANNE-BQYQJAHWSA-N
Molecular Weight 268.696 g/mol
SMILES CCOC(\C=C\C(OCC1=CC=C(C=C1)Cl)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.880936