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

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

.beta.-Alanine, N-caproyl-, dodecyl ester
SpectraBase Compound ID 1kntLz2Wdub
InChI InChI=1S/C21H41NO3/c1-3-5-7-8-9-10-11-12-13-15-19-25-21(24)17-18-22-20(23)16-14-6-4-2/h3-19H2,1-2H3,(H,22,23)
InChIKey IMSGXGLJUNOYDQ-UHFFFAOYSA-N
Mol Weight 355.6 g/mol
Molecular Formula C21H41NO3
Exact Mass 355.308644 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 615tePYuCxu
Name .beta.-Alanine, N-caproyl-, dodecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 355.308644181 u
Formula C21H41NO3
InChI InChI=1S/C21H41NO3/c1-3-5-7-8-9-10-11-12-13-15-19-25-21(24)17-18-22-20(23)16-14-6-4-2/h3-19H2,1-2H3,(H,22,23)
InChIKey IMSGXGLJUNOYDQ-UHFFFAOYSA-N
Molecular Weight 355.563 g/mol
SMILES CCCCCC(NCCC(OCCCCCCCCCCCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.940056