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Fumaric acid, hexadecyl 3-methylbut-2-yl ester

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

Fumaric acid, hexadecyl 3-methylbut-2-yl ester
SpectraBase Compound ID 2JuIppMrcsI
InChI InChI=1S/C25H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-24(26)19-20-25(27)29-23(4)22(2)3/h19-20,22-23H,5-18,21H2,1-4H3/b20-19+
InChIKey CIOXOISVGJOCGJ-FMQUCBEESA-N
Mol Weight 410.6 g/mol
Molecular Formula C25H46O4
Exact Mass 410.33961 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID wrSJPlgLls
Name Fumaric acid, hexadecyl 3-methylbut-2-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.339609957 u
Formula C25H46O4
InChI InChI=1S/C25H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-24(26)19-20-25(27)29-23(4)22(2)3/h19-20,22-23H,5-18,21H2,1-4H3/b20-19+
InChIKey CIOXOISVGJOCGJ-FMQUCBEESA-N
Molecular Weight 410.639 g/mol
SMILES C(\C=C\C(OC(C(C)C)C)=O)(OCCCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.937727