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1-Benzoyl-2-(4-methylthiophenoxy)-5-pentyl formate

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

1-Benzoyl-2-(4-methylthiophenoxy)-5-pentyl formate
SpectraBase Compound ID 5Hbdv5yKjz6
InChI InChI=1S/C20H22O3S/c1-16-9-11-18(12-10-16)24-19(8-5-13-23-15-21)14-20(22)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3
InChIKey CXMKXFGXXJQISF-UHFFFAOYSA-N
Mol Weight 342.45 g/mol
Molecular Formula C20H22O3S
Exact Mass 342.128966 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6GzR7xUEL0d
Name 1-Benzoyl-2-(4-methylthiophenoxy)-5-pentyl formate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 342.128965739 u
Formula C20H22O3S
InChI InChI=1S/C20H22O3S/c1-16-9-11-18(12-10-16)24-19(8-5-13-23-15-21)14-20(22)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3
InChIKey CXMKXFGXXJQISF-UHFFFAOYSA-N
Molecular Weight 342.453 g/mol
SMILES C(CC(SC=1C=CC(=CC1)C)CCCOC=O)(=O)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.816815