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Fumaric acid, ethyl 4-methylpent-2-yl ester

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Fumaric acid, ethyl 4-methylpent-2-yl ester
SpectraBase Compound ID ETCKUCYxFMl
InChI InChI=1S/C12H20O4/c1-5-15-11(13)6-7-12(14)16-10(4)8-9(2)3/h6-7,9-10H,5,8H2,1-4H3/b7-6+
InChIKey JAZFCTLILMMPCA-VOTSOKGWSA-N
Mol Weight 228.29 g/mol
Molecular Formula C12H20O4
Exact Mass 228.136159 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KPrluRAIVNJ
Name Fumaric acid, ethyl 4-methylpent-2-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 228.136159120 u
Formula C12H20O4
InChI InChI=1S/C12H20O4/c1-5-15-11(13)6-7-12(14)16-10(4)8-9(2)3/h6-7,9-10H,5,8H2,1-4H3/b7-6+
InChIKey JAZFCTLILMMPCA-VOTSOKGWSA-N
Molecular Weight 228.288 g/mol
SMILES C(OC(C)CC(C)C)(\C=C\C(OCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.956454