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Fumaric acid, butyl neopentyl ester

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Fumaric acid, butyl neopentyl ester
SpectraBase Compound ID HOLPaFNBzGF
InChI InChI=1S/C13H22O4/c1-5-6-9-16-11(14)7-8-12(15)17-10-13(2,3)4/h7-8H,5-6,9-10H2,1-4H3/b8-7+
InChIKey NJMOERZSPDFZIP-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 BEHgNb1enMg
Name Fumaric acid, butyl 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/c1-5-6-9-16-11(14)7-8-12(15)17-10-13(2,3)4/h7-8H,5-6,9-10H2,1-4H3/b8-7+
InChIKey NJMOERZSPDFZIP-BQYQJAHWSA-N
Molecular Weight 242.315 g/mol
SMILES C(\C=C\C(OCC(C)(C)C)=O)(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.979556