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Fumaric acid, isobutyl neopentyl ester

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

Fumaric acid, isobutyl neopentyl ester
SpectraBase Compound ID 7Ml5fjE2Tq6
InChI InChI=1S/C13H22O4/c1-10(2)8-16-11(14)6-7-12(15)17-9-13(3,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+
InChIKey UPVOKGILMRRESI-VOTSOKGWSA-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 2Gp54M0IAxU
Name Fumaric acid, isobutyl neopentyl 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)8-16-11(14)6-7-12(15)17-9-13(3,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+
InChIKey UPVOKGILMRRESI-VOTSOKGWSA-N
Molecular Weight 242.315 g/mol
SMILES C(OC(\C=C\C(OCC(C)(C)C)=O)=O)C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.983488