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

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

Fumaric acid, 2,4-dimethylpent-3-yl hexadecyl ester
SpectraBase Compound ID A7ZkQ45dJYG
InChI InChI=1S/C27H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-25(28)20-21-26(29)31-27(23(2)3)24(4)5/h20-21,23-24,27H,6-19,22H2,1-5H3/b21-20+
InChIKey XWMIVKGQPOVIOP-QZQOTICOSA-N
Mol Weight 438.7 g/mol
Molecular Formula C27H50O4
Exact Mass 438.37091 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4pt7iAuamZb
Name Fumaric acid, 2,4-dimethylpent-3-yl hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 438.370910086 u
Formula C27H50O4
InChI InChI=1S/C27H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-25(28)20-21-26(29)31-27(23(2)3)24(4)5/h20-21,23-24,27H,6-19,22H2,1-5H3/b21-20+
InChIKey XWMIVKGQPOVIOP-QZQOTICOSA-N
Molecular Weight 438.693 g/mol
SMILES C(OC(C(C)C)C(C)C)(\C=C\C(OCCCCCCCCCCCCCCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.904126