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2-Butanoyl-3-hydroxy-5-(3-thianyl)-2-cyclohexen-1-one
SpectraBase Compound ID BySgxgpUwPd
InChI InChI=1S/C15H22O3S/c1-2-4-13(16)12-7-11(8-14(17)15(12)18)10-5-3-6-19-9-10/h10-12H,2-9H2,1H3
InChIKey KBUFNNZTKLJSKD-UHFFFAOYSA-N
Mol Weight 282.4 g/mol
Molecular Formula C15H22O3S
Exact Mass 282.128966 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HoRKW4TNpe1
Name 2-Butanoyl-3-hydroxy-5-(3-thianyl)-2-cyclohexen-1-one
Comments Removed - expert review: contamination (air); A corrected record has been addded having SpectrumID: 1820948
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C15H22O3S
InChI InChI=1S/C15H22O3S/c1-2-4-13(16)12-7-11(8-14(17)15(12)18)10-5-3-6-19-9-10/h10-12H,2-9H2,1H3
InChIKey KBUFNNZTKLJSKD-UHFFFAOYSA-N
Molecular Weight 282.398 g/mol
SMILES C1CCC(CS1)C1CC(C(C(C1)C(=O)CCC)=O)=O
SPLASH splash10-00lr-9600000000-3bcd03b9f787a5dfb01c
Source of Spectrum CM-1999-5602-0
Synonyms 3-Butyryl-5-tetrahydro-2H-thiopyran-3-yl-1,2-cyclohexanedione
Wiley ID 467956