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3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl-

View entire compound with spectra: 1 NMR, 1 FTIR, 1 Raman, and 2 MS (GC)

3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl-
SpectraBase Compound ID 9DKScJ9mGoK
InChI InChI=1S/C13H17ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
InChIKey ILQGIJDYSLHIOX-UHFFFAOYSA-N
Mol Weight 224.73 g/mol
Molecular Formula C13H17ClO
Exact Mass 224.096793 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID rAf5eZLIiX
Name 3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 224.096792866 u
Formula C13H17ClO
InChI InChI=1S/C13H17ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
InChIKey ILQGIJDYSLHIOX-UHFFFAOYSA-N
Molecular Weight 224.731 g/mol
SMILES C1(=CC=C(C=C1)Cl)CCC(C(C)(C)C)=O
Spectrum/Structure Validation Score (Raman) 0.912734