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5-Chlorovaleric acid, hexadecyl ester

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5-Chlorovaleric acid, hexadecyl ester
SpectraBase Compound ID DXwvUVhTgRi
InChI InChI=1S/C21H41ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-24-21(23)18-15-16-19-22/h2-20H2,1H3
InChIKey HJPJQMNZOQVLCN-UHFFFAOYSA-N
Mol Weight 361.0 g/mol
Molecular Formula C21H41ClO2
Exact Mass 360.279508 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FCIP0RqKpCI
Name 5-Chlorovaleric acid, hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 360.279508258 u
Formula C21H41ClO2
InChI InChI=1S/C21H41ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-24-21(23)18-15-16-19-22/h2-20H2,1H3
InChIKey HJPJQMNZOQVLCN-UHFFFAOYSA-N
Molecular Weight 361.010 g/mol
SMILES C(=O)(OCCCCCCCCCCCCCCCC)CCCCCl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.938932