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L-Isoleucine, N-(2-chloroethoxycarbonyl)-, isohexyl ester

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

L-Isoleucine, N-(2-chloroethoxycarbonyl)-, isohexyl ester
SpectraBase Compound ID mr63tc8SaO
InChI InChI=1S/C15H28ClNO4/c1-5-12(4)13(17-15(19)21-10-8-16)14(18)20-9-6-7-11(2)3/h11-13H,5-10H2,1-4H3,(H,17,19)
InChIKey JFVZIZZTWJNDPO-UHFFFAOYSA-N
Mol Weight 321.85 g/mol
Molecular Formula C15H28ClNO4
Exact Mass 321.170686 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FAPpueFOkBU
Name L-Isoleucine, N-(2-chloroethoxycarbonyl)-, isohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 321.170686082 u
Formula C15H28ClNO4
InChI InChI=1S/C15H28ClNO4/c1-5-12(4)13(17-15(19)21-10-8-16)14(18)20-9-6-7-11(2)3/h11-13H,5-10H2,1-4H3,(H,17,19)
InChIKey JFVZIZZTWJNDPO-UHFFFAOYSA-N
Molecular Weight 321.845 g/mol
SMILES C(NC(OCCCl)=O)(C(OCCCC(C)C)=O)C(C)CC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.877692