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5-Chlorovaleric acid, tridec-2-ynyl ester

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

5-Chlorovaleric acid, tridec-2-ynyl ester
SpectraBase Compound ID B3kiEdQ9Krw
InChI InChI=1S/C18H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-21-18(20)15-12-13-16-19/h2-10,12-13,15-17H2,1H3
InChIKey IWBWGAOOVXOGLS-UHFFFAOYSA-N
Mol Weight 314.9 g/mol
Molecular Formula C18H31ClO2
Exact Mass 314.201258 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IwX2TBX3MzR
Name 5-Chlorovaleric acid, tridec-2-ynyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 314.201257936 u
Formula C18H31ClO2
InChI InChI=1S/C18H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-21-18(20)15-12-13-16-19/h2-10,12-13,15-17H2,1H3
InChIKey IWBWGAOOVXOGLS-UHFFFAOYSA-N
Molecular Weight 314.897 g/mol
SMILES C(=O)(OCC#CCCCCCCCCCC)CCCCCl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.936477