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Fumaric acid, butyl 2-methylallyl ester

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

Fumaric acid, butyl 2-methylallyl ester
SpectraBase Compound ID 6U4RunBc3aM
InChI InChI=1S/C12H18O4/c1-4-5-8-15-11(13)6-7-12(14)16-9-10(2)3/h6-7H,2,4-5,8-9H2,1,3H3/b7-6+
InChIKey UCOSFSUPSQAQQK-VOTSOKGWSA-N
Mol Weight 226.27 g/mol
Molecular Formula C12H18O4
Exact Mass 226.120509 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AvO1ZWHJJO9
Name Fumaric acid, butyl 2-methylallyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.120509056 u
Formula C12H18O4
InChI InChI=1S/C12H18O4/c1-4-5-8-15-11(13)6-7-12(14)16-9-10(2)3/h6-7H,2,4-5,8-9H2,1,3H3/b7-6+
InChIKey UCOSFSUPSQAQQK-VOTSOKGWSA-N
Molecular Weight 226.272 g/mol
SMILES C(\C=C\C(OCC(=C)C)=O)(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.955306