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3-Octanone, 7-methyl-4-(phenylthio)-

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

3-Octanone, 7-methyl-4-(phenylthio)-
SpectraBase Compound ID 3tKzqmDPMb5
InChI InChI=1S/C15H22OS/c1-4-14(16)15(11-10-12(2)3)17-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3
InChIKey PREBYINLLFXKFB-UHFFFAOYSA-N
Mol Weight 250.4 g/mol
Molecular Formula C15H22OS
Exact Mass 250.139137 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BrfddFc6qKi
Name 3-Octanone, 7-methyl-4-(phenylthio)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 250.139136501 u
Formula C15H22OS
InChI InChI=1S/C15H22OS/c1-4-14(16)15(11-10-12(2)3)17-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3
InChIKey PREBYINLLFXKFB-UHFFFAOYSA-N
Molecular Weight 250.400 g/mol
SMILES C(SC=1C=CC=CC1)(C(=O)CC)CCC(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.878704