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Benzoic acid, 4-(methylthio)-, butyl ester

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

Benzoic acid, 4-(methylthio)-, butyl ester
SpectraBase Compound ID 8IN9GxyuWPh
InChI InChI=1S/C12H16O2S/c1-3-4-9-14-12(13)10-5-7-11(15-2)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKey DNKZZKUGJNNTDO-UHFFFAOYSA-N
Mol Weight 224.32 g/mol
Molecular Formula C12H16O2S
Exact Mass 224.087101 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KtyXVPgsMyq
Name Benzoic acid, 4-(methylthio)-, butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 224.087100927 u
Formula C12H16O2S
InChI InChI=1S/C12H16O2S/c1-3-4-9-14-12(13)10-5-7-11(15-2)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKey DNKZZKUGJNNTDO-UHFFFAOYSA-N
Molecular Weight 224.318 g/mol
SMILES C1=CC(=CC=C1C(=O)OCCCC)SC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.810653