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4-Methyl-1-(phenylsulfonyl)-5-hexen-2-one
SpectraBase Compound ID 7K5w0ZUzsNS
InChI InChI=1S/C13H16O3S/c1-3-11(2)9-12(14)10-17(15,16)13-7-5-4-6-8-13/h3-8,11H,1,9-10H2,2H3
InChIKey AYAKYCZKTONIBL-UHFFFAOYSA-N
Mol Weight 252.33 g/mol
Molecular Formula C13H16O3S
Exact Mass 252.082016 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5LgbRPshVaD
Name 4-Methyl-1-(phenylsulfonyl)-5-hexen-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 252.082015546 u
Formula C13H16O3S
InChI InChI=1S/C13H16O3S/c1-3-11(2)9-12(14)10-17(15,16)13-7-5-4-6-8-13/h3-8,11H,1,9-10H2,2H3
InChIKey AYAKYCZKTONIBL-UHFFFAOYSA-N
Molecular Weight 252.328 g/mol
SMILES C(S(=O)(=O)C=1C=CC=CC1)C(=O)CC(C=C)C