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Fumaric acid, isohexyl isopropyl ester

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

Fumaric acid, isohexyl isopropyl ester
SpectraBase Compound ID UKLFXpUTKx
InChI InChI=1S/C13H22O4/c1-10(2)6-5-9-16-12(14)7-8-13(15)17-11(3)4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+
InChIKey GIWFPPSPKBWEOK-BQYQJAHWSA-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 8NiNybzpagX
Name Fumaric acid, isohexyl isopropyl 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/c1-10(2)6-5-9-16-12(14)7-8-13(15)17-11(3)4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+
InChIKey GIWFPPSPKBWEOK-BQYQJAHWSA-N
Molecular Weight 242.315 g/mol
SMILES C(CCOC(\C=C\C(=O)OC(C)C)=O)C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.981576