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5-Chlorovaleric acid, 4-pentadecyl ester

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

5-Chlorovaleric acid, 4-pentadecyl ester
SpectraBase Compound ID 2OATkwVCjwc
InChI InChI=1S/C20H39ClO2/c1-3-5-6-7-8-9-10-11-12-16-19(15-4-2)23-20(22)17-13-14-18-21/h19H,3-18H2,1-2H3
InChIKey QIWXHHYNGMQWJI-UHFFFAOYSA-N
Mol Weight 347.0 g/mol
Molecular Formula C20H39ClO2
Exact Mass 346.263858 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7cVPpuUgYkV
Name 5-Chlorovaleric acid, 4-pentadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 346.263858194 u
Formula C20H39ClO2
InChI InChI=1S/C20H39ClO2/c1-3-5-6-7-8-9-10-11-12-16-19(15-4-2)23-20(22)17-13-14-18-21/h19H,3-18H2,1-2H3
InChIKey QIWXHHYNGMQWJI-UHFFFAOYSA-N
Molecular Weight 346.983 g/mol
SMILES CCCCCCCCCCCC(OC(CCCCCl)=O)CCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.915275