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.beta.-Alanine, N-(2-chloroethoxycarbonyl)-, isohexyl ester

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

.beta.-Alanine, N-(2-chloroethoxycarbonyl)-, isohexyl ester
SpectraBase Compound ID EU9345ypwTA
InChI InChI=1S/C12H22ClNO4/c1-10(2)4-3-8-17-11(15)5-7-14-12(16)18-9-6-13/h10H,3-9H2,1-2H3,(H,14,16)
InChIKey SPAVKQWNJIKYAN-UHFFFAOYSA-N
Mol Weight 279.76 g/mol
Molecular Formula C12H22ClNO4
Exact Mass 279.123736 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID E7VHvTiXknx
Name .beta.-Alanine, 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 279.123735888 u
Formula C12H22ClNO4
InChI InChI=1S/C12H22ClNO4/c1-10(2)4-3-8-17-11(15)5-7-14-12(16)18-9-6-13/h10H,3-9H2,1-2H3,(H,14,16)
InChIKey SPAVKQWNJIKYAN-UHFFFAOYSA-N
SMILES CC(C)CCCOC(CCNC(OCCCl)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.821584