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(Phenylthio)acetic acid, tetradecyl ester

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

(Phenylthio)acetic acid, tetradecyl ester
SpectraBase Compound ID 90fAdQj4qC2
InChI InChI=1S/C22H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-22(23)20-25-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3
InChIKey CSISNRHHVYWFNT-UHFFFAOYSA-N
Mol Weight 364.6 g/mol
Molecular Formula C22H36O2S
Exact Mass 364.243602 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID He7HXCWFfDL
Name (Phenylthio)acetic acid, tetradecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 364.243601571 u
Formula C22H36O2S
InChI InChI=1S/C22H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-22(23)20-25-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3
InChIKey CSISNRHHVYWFNT-UHFFFAOYSA-N
Molecular Weight 364.588 g/mol
SMILES C1=CC=C(C=C1)SCC(OCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.919807