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Fumaric acid, isobutyl propyl ester

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

Fumaric acid, isobutyl propyl ester
SpectraBase Compound ID HBtqcd2tir7
InChI InChI=1S/C11H18O4/c1-4-7-14-10(12)5-6-11(13)15-8-9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+
InChIKey WBTQQXAHEBAMDA-AATRIKPKSA-N
Mol Weight 214.26 g/mol
Molecular Formula C11H18O4
Exact Mass 214.120509 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 15B8mWrpvm3
Name Fumaric acid, isobutyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 214.120509056 u
Formula C11H18O4
InChI InChI=1S/C11H18O4/c1-4-7-14-10(12)5-6-11(13)15-8-9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+
InChIKey WBTQQXAHEBAMDA-AATRIKPKSA-N
Molecular Weight 214.261 g/mol
SMILES C(\C=C\C(OCC(C)C)=O)(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.978866