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Fumaric acid, butyl 3-methylbut-2-en-1-yl ester

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

Fumaric acid, butyl 3-methylbut-2-en-1-yl ester
SpectraBase Compound ID 9aBJTCZKs8v
InChI InChI=1S/C13H20O4/c1-4-5-9-16-12(14)6-7-13(15)17-10-8-11(2)3/h6-8H,4-5,9-10H2,1-3H3/b7-6+
InChIKey QFQMHAXJLBKIPN-VOTSOKGWSA-N
Mol Weight 240.3 g/mol
Molecular Formula C13H20O4
Exact Mass 240.136159 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6HnzjtJyyD2
Name Fumaric acid, butyl 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 240.136159120 u
Formula C13H20O4
InChI InChI=1S/C13H20O4/c1-4-5-9-16-12(14)6-7-13(15)17-10-8-11(2)3/h6-8H,4-5,9-10H2,1-3H3/b7-6+
InChIKey QFQMHAXJLBKIPN-VOTSOKGWSA-N
Molecular Weight 240.299 g/mol
SMILES C(=CCOC(\C=C\C(OCCCC)=O)=O)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964517