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

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

.beta.-Alanine, N-caproyl-, butyl ester
SpectraBase Compound ID La3Kc5zEP12
InChI InChI=1S/C13H25NO3/c1-3-5-7-8-12(15)14-10-9-13(16)17-11-6-4-2/h3-11H2,1-2H3,(H,14,15)
InChIKey JFBCRSPRCVDTTI-UHFFFAOYSA-N
Mol Weight 243.35 g/mol
Molecular Formula C13H25NO3
Exact Mass 243.183444 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GTUgCQn54M0
Name .beta.-Alanine, N-caproyl-, butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 243.183443666 u
Formula C13H25NO3
InChI InChI=1S/C13H25NO3/c1-3-5-7-8-12(15)14-10-9-13(16)17-11-6-4-2/h3-11H2,1-2H3,(H,14,15)
InChIKey JFBCRSPRCVDTTI-UHFFFAOYSA-N
Molecular Weight 243.347 g/mol
SMILES CCCCCC(NCCC(OCCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.967812