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Fumaric acid, isobutyl 3-phenylpropyl ester

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

Fumaric acid, isobutyl 3-phenylpropyl ester
SpectraBase Compound ID 1sAYbIYTNb9
InChI InChI=1S/C17H22O4/c1-14(2)13-21-17(19)11-10-16(18)20-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,14H,6,9,12-13H2,1-2H3/b11-10+
InChIKey PGDPZGKJQWHHQA-ZHACJKMWSA-N
Mol Weight 290.36 g/mol
Molecular Formula C17H22O4
Exact Mass 290.151809 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IFiHYd1aTTj
Name Fumaric acid, isobutyl 3-phenylpropyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 290.151809184 u
Formula C17H22O4
InChI InChI=1S/C17H22O4/c1-14(2)13-21-17(19)11-10-16(18)20-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,14H,6,9,12-13H2,1-2H3/b11-10+
InChIKey PGDPZGKJQWHHQA-ZHACJKMWSA-N
SMILES C(\C=C\C(OCC(C)C)=O)(OCCCC1=CC=CC=C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.968477