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2-Aminocaprylic acid, N-ethoxycarbonyl-, hexadecyl ester

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

2-Aminocaprylic acid, N-ethoxycarbonyl-, hexadecyl ester
SpectraBase Compound ID Gzy5lXivJzg
InChI InChI=1S/C27H53NO4/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-24-32-26(29)25(23-21-10-8-5-2)28-27(30)31-6-3/h25H,4-24H2,1-3H3,(H,28,30)
InChIKey CILIWYFKDSBHRI-UHFFFAOYSA-N
Mol Weight 455.7 g/mol
Molecular Formula C27H53NO4
Exact Mass 455.397459 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GwNuEWVVVyD
Name 2-Aminocaprylic acid, N-ethoxycarbonyl-, hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 455.397459187 u
Formula C27H53NO4
InChI InChI=1S/C27H53NO4/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-24-32-26(29)25(23-21-10-8-5-2)28-27(30)31-6-3/h25H,4-24H2,1-3H3,(H,28,30)
InChIKey CILIWYFKDSBHRI-UHFFFAOYSA-N
Molecular Weight 455.724 g/mol
SMILES CCCCCCC(NC(OCC)=O)C(=O)OCCCCCCCCCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.942993