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5-Chlorovaleric acid, 4-hexadecyl ester

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

5-Chlorovaleric acid, 4-hexadecyl ester
SpectraBase Compound ID E907kFB1JPH
InChI InChI=1S/C21H41ClO2/c1-3-5-6-7-8-9-10-11-12-13-17-20(16-4-2)24-21(23)18-14-15-19-22/h20H,3-19H2,1-2H3
InChIKey XTQZSUCQERUSLW-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 7CJvVPDie9c
Name 5-Chlorovaleric acid, 4-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/c1-3-5-6-7-8-9-10-11-12-13-17-20(16-4-2)24-21(23)18-14-15-19-22/h20H,3-19H2,1-2H3
InChIKey XTQZSUCQERUSLW-UHFFFAOYSA-N
Molecular Weight 361.010 g/mol
SMILES C(OC(CCCCCCCCCCCC)CCC)(=O)CCCCCl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.904887