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

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

.beta.-Alanine, N-(2-chloroethoxycarbonyl)-, heptyl ester
SpectraBase Compound ID 1jLhf3TKoNe
InChI InChI=1S/C13H24ClNO4/c1-2-3-4-5-6-10-18-12(16)7-9-15-13(17)19-11-8-14/h2-11H2,1H3,(H,15,17)
InChIKey SJMCGLBSTJCZJN-UHFFFAOYSA-N
Mol Weight 293.79 g/mol
Molecular Formula C13H24ClNO4
Exact Mass 293.139386 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID H8kiDvKwskX
Name .beta.-Alanine, N-(2-chloroethoxycarbonyl)-, heptyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 293.139385953 u
Formula C13H24ClNO4
InChI InChI=1S/C13H24ClNO4/c1-2-3-4-5-6-10-18-12(16)7-9-15-13(17)19-11-8-14/h2-11H2,1H3,(H,15,17)
InChIKey SJMCGLBSTJCZJN-UHFFFAOYSA-N
Molecular Weight 293.791 g/mol
SMILES CCCCCCCOC(CCNC(OCCCl)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.95475