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(Phenylthio)acetic acid, dodec-9-ynyl ester

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

(Phenylthio)acetic acid, dodec-9-ynyl ester
SpectraBase Compound ID BcSumnPPdM3
InChI InChI=1S/C20H28O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)18-23-19-15-12-11-13-16-19/h11-13,15-16H,2,5-10,14,17-18H2,1H3
InChIKey BMBCZUYMRAIGMT-UHFFFAOYSA-N
Mol Weight 332.5 g/mol
Molecular Formula C20H28O2S
Exact Mass 332.181001 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JsGwBwsp2p6
Name (Phenylthio)acetic acid, dodec-9-ynyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 332.181001314 u
Formula C20H28O2S
InChI InChI=1S/C20H28O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)18-23-19-15-12-11-13-16-19/h11-13,15-16H,2,5-10,14,17-18H2,1H3
InChIKey BMBCZUYMRAIGMT-UHFFFAOYSA-N
Molecular Weight 332.502 g/mol
SMILES C1=CC=C(C=C1)SCC(OCCCCCCCCC#CCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.90486