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Fumaric acid, isobutyl tridecyl ester

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

Fumaric acid, isobutyl tridecyl ester
SpectraBase Compound ID 3w3cTGw7QDh
InChI InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-20(22)15-16-21(23)25-18-19(2)3/h15-16,19H,4-14,17-18H2,1-3H3/b16-15+
InChIKey XNRQISIIMZAAOE-FOCLMDBBSA-N
Mol Weight 354.5 g/mol
Molecular Formula C21H38O4
Exact Mass 354.27701 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4dfZOi5rAXY
Name Fumaric acid, isobutyl tridecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 354.277009700 u
Formula C21H38O4
InChI InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-20(22)15-16-21(23)25-18-19(2)3/h15-16,19H,4-14,17-18H2,1-3H3/b16-15+
InChIKey XNRQISIIMZAAOE-FOCLMDBBSA-N
Molecular Weight 354.531 g/mol
SMILES C(\C=C\C(OCC(C)C)=O)(OCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.955253