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

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L-Isoleucine, N-(2-methoxyethoxycarbonyl)-, isohexyl ester
SpectraBase Compound ID 1P8XmGqHoMv
InChI InChI=1S/C16H31NO5/c1-6-13(4)14(17-16(19)22-11-10-20-5)15(18)21-9-7-8-12(2)3/h12-14H,6-11H2,1-5H3,(H,17,19)
InChIKey CKCIBPNTZRYGRT-UHFFFAOYSA-N
Mol Weight 317.43 g/mol
Molecular Formula C16H31NO5
Exact Mass 317.220223 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Lldy9CGWxvk
Name L-Isoleucine, N-(2-methoxyethoxycarbonyl)-, isohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 317.220223097 u
Formula C16H31NO5
InChI InChI=1S/C16H31NO5/c1-6-13(4)14(17-16(19)22-11-10-20-5)15(18)21-9-7-8-12(2)3/h12-14H,6-11H2,1-5H3,(H,17,19)
InChIKey CKCIBPNTZRYGRT-UHFFFAOYSA-N
Molecular Weight 317.426 g/mol
SMILES CC(C)CCCOC(C(NC(OCCOC)=O)C(C)CC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.872336