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(Phenylthio) acetic acid, octadecyl ester

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

(Phenylthio) acetic acid, octadecyl ester
SpectraBase Compound ID AA80hGXwLhr
InChI InChI=1S/C26H44O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27)24-29-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3
InChIKey LLEQKQGEZSVVFL-UHFFFAOYSA-N
Mol Weight 420.7 g/mol
Molecular Formula C26H44O2S
Exact Mass 420.306202 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Kh28FmMaqfx
Name (Phenylthio) acetic acid, octadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 420.306201829 u
Formula C26H44O2S
InChI InChI=1S/C26H44O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27)24-29-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3
InChIKey LLEQKQGEZSVVFL-UHFFFAOYSA-N
Molecular Weight 420.696 g/mol
SMILES C1=CC=C(C=C1)SCC(OCCCCCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.941096