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3-Heptanone, 2-methyl-6-(4-methylphenyl)-4-(phenylthio)-
SpectraBase Compound ID 9vnwsCclOMt
InChI InChI=1S/C21H26OS/c1-15(2)21(23-19-8-6-5-7-9-19)20(22)14-17(4)18-12-10-16(3)11-13-18/h5-13,15,17,21H,14H2,1-4H3
InChIKey YWOCNTGJXLMJTP-UHFFFAOYSA-N
Mol Weight 326.5 g/mol
Molecular Formula C21H26OS
Exact Mass 326.170437 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3RvdeTBW1EB
Name 3-Heptanone, 2-methyl-6-(4-methylphenyl)-4-(phenylthio)-
CAS Registry Number 98711-73-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H26OS
InChI InChI=1S/C21H26OS/c1-15(2)21(23-19-8-6-5-7-9-19)20(22)14-17(4)18-12-10-16(3)11-13-18/h5-13,15,17,21H,14H2,1-4H3
InChIKey YWOCNTGJXLMJTP-UHFFFAOYSA-N
Molecular Weight 326.498 g/mol
SMILES C(C(Sc1ccccc1)C(C)C)(CC(c1ccc(cc1)C)C)=O
SPLASH splash10-014i-0901000000-5f6a0221f4fcd8335698
Source of Spectrum KC-1985-1241-37
Synonyms 2-Methyl-6-(4-methylphenyl)-3-(phenylsulfanyl)-4-heptanone 2-Methyl-6-(p-tolyl)-3-phenylthioheptan-4-one 2-Methyl-6-(p-tolyl)-4-phenylthioheptan-3-one 2-Methyl-6-(4-methylphenyl)-3-(phenylthio)-4-heptanone 2-Methyl-6-(4-methylphenyl)-3-phenylsulfanylheptan-4-one 2-Methyl-3-phenylsulfanyl-6-(p-tolyl)heptan-4-one 2-Methyl-6-(4-methylphenyl)-3-phenylsulfanyl-heptan-4-one
Wiley ID 1325078