2-Pentanone, 4-mercapto-4-methyl-

• Formula: C₆H₁₂OS
• Molecular weight: 132.224
• IUPAC Standard InChI: InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 Copy

  
• IUPAC Standard InChIKey: QRNZMFDCKKEPSX-UHFFFAOYSA-N Copy
• CAS Registry Number: 19872-52-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Species with the same structure:
  • 4-Mercapto-4-methyl-2-pentanone
  • 4-Mercapto-4-methylpentan-2-one
  • 4-Methyl-4-mercaptopentan-2-one
• Other names: 4-Methyl-4-thiolpentan-2-one; 4-Methyl-4-sulfanyl-2-pentanone; 4-Mercapto-4-methyl-2-pentanone; 4-Mercapto-4-methyl-pentan-2-one; 4-Methyl-4-mercapto-2-pentanone; 4-Sulfanyl-4-methylpentan-2-one; 4-Sulphanyl-4-methylpentan-2-one; 4-methyl-4-sulfanylpentan-2-one; 4-Methyl-4-mercaptopentan-2-one
• Information on this page:
  • Normal alkane RI, polar column, custom temperature program
  • References
  • Notes
• Other data available:
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Options:
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Normal alkane RI, polar column, custom temperature program

Go To: Top, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

References

Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Gros, Nizet, et al., 2011
Gros, J.; Nizet, S.; Collin, S., Occurence of odorant polyfunctional thiols in the Super Alpha Tomahawk Hop cultivar. Comparison with the thiol-rich Nelson Sauvin bitter variety, J. Agric. Food Chem., 2011, 59, 16, 8853-8865, https://doi.org/10.1021/jf201294e . [all data]

Ferreira, Juan, et al., 2009
Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J., Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data, J. Agr. Food. Chem., 2009, 57, 16, 7490-7498, https://doi.org/10.1021/jf9006483 . [all data]

Vermeulen, Lejeune, et al., 2006
Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 2006, 54, 14, 5061-5068, https://doi.org/10.1021/jf060669a . [all data]

Escudero, Gogorza, et al., 2004
Escudero, A.; Gogorza, B.; Melús, M.A.; Ortín, N.; Cacho, J.; Ferreira, V., Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values, J. Agric. Food Chem., 2004, 52, 11, 3516-3524, https://doi.org/10.1021/jf035341l . [all data]

Vermeulen, Guyot-Declerck, et al., 2003
Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 2003, 51, 12, 3623-3628, https://doi.org/10.1021/jf0212340 . [all data]

Guth, 1997
Guth, H., Identification of character impact odorants of different white wine varieties, J. Agric. Food Chem., 1997, 45, 8, 3022-3026, https://doi.org/10.1021/jf9608433 . [all data]

Notes

Go To: Top, Normal alkane RI, polar column, custom temperature program, References

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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