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2-Aminocaprylic acid, N-butoxycarbonyl-, octyl ester

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

2-Aminocaprylic acid, N-butoxycarbonyl-, octyl ester
SpectraBase Compound ID CNvu4P8Ok8b
InChI InChI=1S/C21H41NO4/c1-4-7-10-12-13-15-18-25-20(23)19(16-14-11-8-5-2)22-21(24)26-17-9-6-3/h19H,4-18H2,1-3H3,(H,22,24)
InChIKey RFLHBXQDTMOAHC-UHFFFAOYSA-N
Mol Weight 371.6 g/mol
Molecular Formula C21H41NO4
Exact Mass 371.303559 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Ac0OkIjk60d
Name 2-Aminocaprylic acid, N-butoxycarbonyl-, octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 371.303558800 u
Formula C21H41NO4
InChI InChI=1S/C21H41NO4/c1-4-7-10-12-13-15-18-25-20(23)19(16-14-11-8-5-2)22-21(24)26-17-9-6-3/h19H,4-18H2,1-3H3,(H,22,24)
InChIKey RFLHBXQDTMOAHC-UHFFFAOYSA-N
Molecular Weight 371.562 g/mol
SMILES CCCCOC(NC(C(OCCCCCCCC)=O)CCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.853866