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(Trans)-4-tert-butyl-2-(2-methylphenylsulfanyl)-cyclohexanone

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

(Trans)-4-tert-butyl-2-(2-methylphenylsulfanyl)-cyclohexanone
SpectraBase Compound ID GlSfUuCwAMm
InChI InChI=1S/C17H24OS/c1-12-7-5-6-8-15(12)19-16-11-13(17(2,3)4)9-10-14(16)18/h5-8,13,16H,9-11H2,1-4H3/t13-,16+/m0/s1
InChIKey YHGMSBUFKWSSMS-XJKSGUPXSA-N
Mol Weight 276.44 g/mol
Molecular Formula C17H24OS
Exact Mass 276.154787 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6kVjNxDXZty
Name (Trans)-4-tert-butyl-2-(2-methylphenylsulfanyl)-cyclohexanone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 276.154786566 u
Formula C17H24OS
InChI InChI=1S/C17H24OS/c1-12-7-5-6-8-15(12)19-16-11-13(17(2,3)4)9-10-14(16)18/h5-8,13,16H,9-11H2,1-4H3/t13-,16+/m0/s1
InChIKey YHGMSBUFKWSSMS-XJKSGUPXSA-N
SMILES C1C([C@@](C[C@](C1)(C(C)(C)C)[H])(SC1=C(C=CC=C1)C)[H])=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.88967