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n-Octane-8-amino-1-aminocarboxylic acid, benzyl(ester)

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

n-Octane-8-amino-1-aminocarboxylic acid, benzyl(ester)
SpectraBase Compound ID 8xRB83XPwJV
InChI InChI=1S/C16H26N2O2/c17-12-8-3-1-2-4-9-13-18-16(19)20-14-15-10-6-5-7-11-15/h5-7,10-11H,1-4,8-9,12-14,17H2,(H,18,19)
InChIKey XUPJSKSDZXQOJN-UHFFFAOYSA-N
Mol Weight 278.4 g/mol
Molecular Formula C16H26N2O2
Exact Mass 278.199428 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID C5JvGxdhOFE
Name N-Octane-8-amino-1-aminocarboxylic acid, benzyl(ester)
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 278.199428083 u
Formula C16H26N2O2
InChI InChI=1S/C16H26N2O2/c17-12-8-3-1-2-4-9-13-18-16(19)20-14-15-10-6-5-7-11-15/h5-7,10-11H,1-4,8-9,12-14,17H2,(H,18,19)
InChIKey XUPJSKSDZXQOJN-UHFFFAOYSA-N
Molecular Weight 278.396 g/mol
SMILES C1=C(C=CC=C1)COC(=O)NCCCCCCCCN
Spectrum/Structure Validation Score (Vapor Phase IR) 0.887151