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Fumaric acid, isopropyl pentyl ester

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

Fumaric acid, isopropyl pentyl ester
SpectraBase Compound ID 67woVcKDNEA
InChI InChI=1S/C12H20O4/c1-4-5-6-9-15-11(13)7-8-12(14)16-10(2)3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKey QLCGMSYNCVNKAF-BQYQJAHWSA-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 BcsVCyazoK8
Name Fumaric acid, isopropyl pentyl 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/c1-4-5-6-9-15-11(13)7-8-12(14)16-10(2)3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKey QLCGMSYNCVNKAF-BQYQJAHWSA-N
Molecular Weight 228.288 g/mol
SMILES C(\C=C\C(OC(C)C)=O)(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.980055