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Fumaric acid, 4-chlorobenzyl 3-methylbut-2-en-1-yl ester

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

Fumaric acid, 4-chlorobenzyl 3-methylbut-2-en-1-yl ester
SpectraBase Compound ID HWG1v0Anl6k
InChI InChI=1S/C16H17ClO4/c1-12(2)9-10-20-15(18)7-8-16(19)21-11-13-3-5-14(17)6-4-13/h3-9H,10-11H2,1-2H3/b8-7+
InChIKey PEKUSRMEMWLCTM-BQYQJAHWSA-N
Mol Weight 308.76 g/mol
Molecular Formula C16H17ClO4
Exact Mass 308.081537 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5qaYDfSj7or
Name Fumaric acid, 4-chlorobenzyl 3-methylbut-2-en-1-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 308.081536723 u
Formula C16H17ClO4
InChI InChI=1S/C16H17ClO4/c1-12(2)9-10-20-15(18)7-8-16(19)21-11-13-3-5-14(17)6-4-13/h3-9H,10-11H2,1-2H3/b8-7+
InChIKey PEKUSRMEMWLCTM-BQYQJAHWSA-N
SMILES C(\C=C\C(OCC=C(C)C)=O)(OCC1=CC=C(C=C1)Cl)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.92469