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Fumaric acid, isobutyl 3-methylbut-2-yl ester

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

Fumaric acid, isobutyl 3-methylbut-2-yl ester
SpectraBase Compound ID GNRzKoNZlQC
InChI InChI=1S/C13H22O4/c1-9(2)8-16-12(14)6-7-13(15)17-11(5)10(3)4/h6-7,9-11H,8H2,1-5H3/b7-6+
InChIKey ZHEDLCBRFSJDCE-VOTSOKGWSA-N
Mol Weight 242.31 g/mol
Molecular Formula C13H22O4
Exact Mass 242.151809 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FJZglIQ9WJL
Name Fumaric acid, isobutyl 3-methylbut-2-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 242.151809184 u
Formula C13H22O4
InChI InChI=1S/C13H22O4/c1-9(2)8-16-12(14)6-7-13(15)17-11(5)10(3)4/h6-7,9-11H,8H2,1-5H3/b7-6+
InChIKey ZHEDLCBRFSJDCE-VOTSOKGWSA-N
Molecular Weight 242.315 g/mol
SMILES C(\C=C\C(OC(C(C)C)C)=O)(OCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.984904