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Fumaric acid, 2-butyl isobutyl ester

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

Fumaric acid, 2-butyl isobutyl ester
SpectraBase Compound ID IsncSa4L3qd
InChI InChI=1S/C12H20O4/c1-5-10(4)16-12(14)7-6-11(13)15-8-9(2)3/h6-7,9-10H,5,8H2,1-4H3/b7-6+
InChIKey VJAWVHUSZGPWDP-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 3QDQqJMNYoh
Name Fumaric acid, 2-butyl isobutyl 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/c1-5-10(4)16-12(14)7-6-11(13)15-8-9(2)3/h6-7,9-10H,5,8H2,1-4H3/b7-6+
InChIKey VJAWVHUSZGPWDP-VOTSOKGWSA-N
Molecular Weight 228.288 g/mol
SMILES C(\C=C\C(OCC(C)C)=O)(OC(CC)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.980502