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Fumaric acid, 3,3-dimethylbut-2-yl isohexyl ester

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Fumaric acid, 3,3-dimethylbut-2-yl isohexyl ester
SpectraBase Compound ID 1HAd8vLYr3K
InChI InChI=1S/C16H28O4/c1-12(2)8-7-11-19-14(17)9-10-15(18)20-13(3)16(4,5)6/h9-10,12-13H,7-8,11H2,1-6H3/b10-9+
InChIKey ZSHFSZYYZVMBRZ-MDZDMXLPSA-N
Mol Weight 284.4 g/mol
Molecular Formula C16H28O4
Exact Mass 284.198759 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3dxAhuBuPqr
Name Fumaric acid, 3,3-dimethylbut-2-yl isohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 284.198759378 u
Formula C16H28O4
InChI InChI=1S/C16H28O4/c1-12(2)8-7-11-19-14(17)9-10-15(18)20-13(3)16(4,5)6/h9-10,12-13H,7-8,11H2,1-6H3/b10-9+
InChIKey ZSHFSZYYZVMBRZ-MDZDMXLPSA-N
SMILES C(OC(C(C)(C)C)C)(\C=C\C(OCCCC(C)C)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.946398