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L-Isoleucine, N-propoxycarbonyl-, isohexyl ester

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

L-Isoleucine, N-propoxycarbonyl-, isohexyl ester
SpectraBase Compound ID 1aj0PAjwiJD
InChI InChI=1S/C16H31NO4/c1-6-10-21-16(19)17-14(13(5)7-2)15(18)20-11-8-9-12(3)4/h12-14H,6-11H2,1-5H3,(H,17,19)
InChIKey BRZJNCKCVSQFTE-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 31f6YPK3eDC
Name L-Isoleucine, N-propoxycarbonyl-, isohexyl 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/c1-6-10-21-16(19)17-14(13(5)7-2)15(18)20-11-8-9-12(3)4/h12-14H,6-11H2,1-5H3,(H,17,19)
InChIKey BRZJNCKCVSQFTE-UHFFFAOYSA-N
SMILES CCCOC(NC(C(CC)C)C(OCCCC(C)C)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.960998