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Benzoic acid, 4-(methylthio)-, 1-methylpropyl ester

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Benzoic acid, 4-(methylthio)-, 1-methylpropyl ester
SpectraBase Compound ID 5fGubKVAFRY
InChI InChI=1S/C12H16O2S/c1-4-9(2)14-12(13)10-5-7-11(15-3)8-6-10/h5-9H,4H2,1-3H3
InChIKey XMQNLDGBHVGQHD-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 1nFcNceSova
Name Benzoic acid, 4-(methylthio)-, 1-methylpropyl 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/c1-4-9(2)14-12(13)10-5-7-11(15-3)8-6-10/h5-9H,4H2,1-3H3
InChIKey XMQNLDGBHVGQHD-UHFFFAOYSA-N
Molecular Weight 224.318 g/mol
SMILES C1=CC(=CC=C1C(OC(CC)C)=O)SC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.950538