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Fumaric acid, isohexyl 4-methylpent-2-yl ester

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

Fumaric acid, isohexyl 4-methylpent-2-yl ester
SpectraBase Compound ID 4TPisHH5Nxv
InChI InChI=1S/C16H28O4/c1-12(2)7-6-10-19-15(17)8-9-16(18)20-14(5)11-13(3)4/h8-9,12-14H,6-7,10-11H2,1-5H3/b9-8+
InChIKey ZKBKQAWZYHAPAR-CMDGGOBGSA-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 9PsDDNQejaO
Name Fumaric acid, isohexyl 4-methylpent-2-yl 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)7-6-10-19-15(17)8-9-16(18)20-14(5)11-13(3)4/h8-9,12-14H,6-7,10-11H2,1-5H3/b9-8+
InChIKey ZKBKQAWZYHAPAR-CMDGGOBGSA-N
SMILES C(OC(C)CC(C)C)(\C=C\C(OCCCC(C)C)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.987149