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2-Aminocaprylic acid, N-methoxycarbonyl-, hexyl ester

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

2-Aminocaprylic acid, N-methoxycarbonyl-, hexyl ester
SpectraBase Compound ID ClGmmCOWbOT
InChI InChI=1S/C16H31NO4/c1-4-6-8-10-12-14(17-16(19)20-3)15(18)21-13-11-9-7-5-2/h14H,4-13H2,1-3H3,(H,17,19)
InChIKey SZNIZPJZLZTTOK-UHFFFAOYSA-N
Mol Weight 301.43 g/mol
Molecular Formula C16H31NO4
Exact Mass 301.225308 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9PIieotyQck
Name 2-Aminocaprylic acid, N-methoxycarbonyl-, hexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 301.225308478 u
Formula C16H31NO4
InChI InChI=1S/C16H31NO4/c1-4-6-8-10-12-14(17-16(19)20-3)15(18)21-13-11-9-7-5-2/h14H,4-13H2,1-3H3,(H,17,19)
InChIKey SZNIZPJZLZTTOK-UHFFFAOYSA-N
SMILES C(CCC(NC(OC)=O)C(=O)OCCCCCC)CCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.81778