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(Phenylthio)acetic acid, hexadecyl ester

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

(Phenylthio)acetic acid, hexadecyl ester
SpectraBase Compound ID DRskowB2XO9
InChI InChI=1S/C24H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26-24(25)22-27-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
InChIKey XUTDABKADWXICQ-UHFFFAOYSA-N
Mol Weight 392.6 g/mol
Molecular Formula C24H40O2S
Exact Mass 392.274902 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4F4GGNMX6ZA
Name (Phenylthio)acetic acid, hexadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 392.274901700 u
Formula C24H40O2S
InChI InChI=1S/C24H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26-24(25)22-27-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
InChIKey XUTDABKADWXICQ-UHFFFAOYSA-N
Molecular Weight 392.642 g/mol
SMILES C1=CC=C(C=C1)SCC(OCCCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.937156