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4-(5,5-Dimethyl-3-oxocyclohexenyl)butan-2-one

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

4-(5,5-Dimethyl-3-oxocyclohexenyl)butan-2-one
SpectraBase Compound ID Ax1sJ0PXj1t
InChI InChI=1S/C12H18O2/c1-9(13)4-5-10-6-11(14)8-12(2,3)7-10/h6H,4-5,7-8H2,1-3H3
InChIKey MIIJCIDLPYXFBU-UHFFFAOYSA-N
Mol Weight 194.27 g/mol
Molecular Formula C12H18O2
Exact Mass 194.13068 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AlcNdRgXesp
Name 4-(5,5-Dimethyl-3-oxocyclohexenyl)butan-2-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 194.130679818 u
Formula C12H18O2
InChI InChI=1S/C12H18O2/c1-9(13)4-5-10-6-11(14)8-12(2,3)7-10/h6H,4-5,7-8H2,1-3H3
InChIKey MIIJCIDLPYXFBU-UHFFFAOYSA-N
Molecular Weight 194.274 g/mol
SMILES C1(=CC(=O)CC(C1)(C)C)CCC(=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.974414