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Fumaric acid, heptadecyl 2-methylpent-3-yl ester

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

Fumaric acid, heptadecyl 2-methylpent-3-yl ester
SpectraBase Compound ID EmJBAm9IyJ1
InChI InChI=1S/C27H50O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26(28)21-22-27(29)31-25(6-2)24(3)4/h21-22,24-25H,5-20,23H2,1-4H3/b22-21+
InChIKey JAYQDMBLWISRTJ-QURGRASLSA-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 Cm19D9aY1Tg
Name Fumaric acid, heptadecyl 2-methylpent-3-yl 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/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26(28)21-22-27(29)31-25(6-2)24(3)4/h21-22,24-25H,5-20,23H2,1-4H3/b22-21+
InChIKey JAYQDMBLWISRTJ-QURGRASLSA-N
Molecular Weight 438.693 g/mol
SMILES C(OC(CC)C(C)C)(\C=C\C(OCCCCCCCCCCCCCCCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.901382