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(Phenylthio)acetic acid, heptadecyl ester

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

(Phenylthio)acetic acid, heptadecyl ester
SpectraBase Compound ID GaqMkslzcnh
InChI InChI=1S/C25H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-25(26)23-28-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3
InChIKey OPUIWWIJLMCXDQ-UHFFFAOYSA-N
Mol Weight 406.7 g/mol
Molecular Formula C25H42O2S
Exact Mass 406.290552 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7QwLPAQxhOz
Name (Phenylthio)acetic acid, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 406.290551764 u
Formula C25H42O2S
InChI InChI=1S/C25H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-25(26)23-28-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3
InChIKey OPUIWWIJLMCXDQ-UHFFFAOYSA-N
Molecular Weight 406.669 g/mol
SMILES C1=CC=C(C=C1)SCC(OCCCCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.942437