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Fumaric acid, 2,4-dimethylpent-3-yl heptadecyl ester

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

Fumaric acid, 2,4-dimethylpent-3-yl heptadecyl ester
SpectraBase Compound ID ApIo77TrTgp
InChI InChI=1S/C28H52O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31-26(29)21-22-27(30)32-28(24(2)3)25(4)5/h21-22,24-25,28H,6-20,23H2,1-5H3/b22-21+
InChIKey OTDFXGNVPWSINA-QURGRASLSA-N
Mol Weight 452.7 g/mol
Molecular Formula C28H52O4
Exact Mass 452.38656 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2Q23imZ5ZkF
Name Fumaric acid, 2,4-dimethylpent-3-yl heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.386560150 u
Formula C28H52O4
InChI InChI=1S/C28H52O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31-26(29)21-22-27(30)32-28(24(2)3)25(4)5/h21-22,24-25,28H,6-20,23H2,1-5H3/b22-21+
InChIKey OTDFXGNVPWSINA-QURGRASLSA-N
Molecular Weight 452.720 g/mol
SMILES C(OC(C(C)C)C(C)C)(\C=C\C(OCCCCCCCCCCCCCCCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.886226