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Fumaric acid, cyclohexylmethyl isohexyl ester

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

Fumaric acid, cyclohexylmethyl isohexyl ester
SpectraBase Compound ID 5uYp9ssxlhV
InChI InChI=1S/C17H28O4/c1-14(2)7-6-12-20-16(18)10-11-17(19)21-13-15-8-4-3-5-9-15/h10-11,14-15H,3-9,12-13H2,1-2H3/b11-10+
InChIKey BHOWBSBYWWUOOP-ZHACJKMWSA-N
Mol Weight 296.41 g/mol
Molecular Formula C17H28O4
Exact Mass 296.198759 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 99PLUpiX9uV
Name Fumaric acid, cyclohexylmethyl isohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 296.198759378 u
Formula C17H28O4
InChI InChI=1S/C17H28O4/c1-14(2)7-6-12-20-16(18)10-11-17(19)21-13-15-8-4-3-5-9-15/h10-11,14-15H,3-9,12-13H2,1-2H3/b11-10+
InChIKey BHOWBSBYWWUOOP-ZHACJKMWSA-N
Molecular Weight 296.407 g/mol
SMILES C1C(CCCC1)COC(\C=C\C(OCCCC(C)C)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.905499