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.beta.-Alanine, N-allyloxycarbonyl-, octadecyl ester

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

.beta.-Alanine, N-allyloxycarbonyl-, octadecyl ester
SpectraBase Compound ID DeQFUDsRymN
InChI InChI=1S/C25H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-24(27)20-21-26-25(28)30-22-4-2/h4H,2-3,5-23H2,1H3,(H,26,28)
InChIKey PXHVZZZMAGXGDJ-UHFFFAOYSA-N
Mol Weight 425.7 g/mol
Molecular Formula C25H47NO4
Exact Mass 425.350509 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JZAyQMEasYS
Name .beta.-Alanine, N-allyloxycarbonyl-, octadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 425.350508993 u
Formula C25H47NO4
InChI InChI=1S/C25H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-24(27)20-21-26-25(28)30-22-4-2/h4H,2-3,5-23H2,1H3,(H,26,28)
InChIKey PXHVZZZMAGXGDJ-UHFFFAOYSA-N
Molecular Weight 425.654 g/mol
SMILES C=CCOC(NCCC(OCCCCCCCCCCCCCCCCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.92751