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.beta.-Alanine, N-caproyl-, decyl ester

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

.beta.-Alanine, N-caproyl-, decyl ester
SpectraBase Compound ID 3UT1OxMeHv8
InChI InChI=1S/C19H37NO3/c1-3-5-7-8-9-10-11-13-17-23-19(22)15-16-20-18(21)14-12-6-4-2/h3-17H2,1-2H3,(H,20,21)
InChIKey OBYFDWIWPUJARY-UHFFFAOYSA-N
Mol Weight 327.5 g/mol
Molecular Formula C19H37NO3
Exact Mass 327.277344 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2jhjgtcszgJ
Name .beta.-Alanine, N-caproyl-, decyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 327.277344052 u
Formula C19H37NO3
InChI InChI=1S/C19H37NO3/c1-3-5-7-8-9-10-11-13-17-23-19(22)15-16-20-18(21)14-12-6-4-2/h3-17H2,1-2H3,(H,20,21)
InChIKey OBYFDWIWPUJARY-UHFFFAOYSA-N
Molecular Weight 327.509 g/mol
SMILES CCCCCC(NCCC(OCCCCCCCCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.954674