Record Information
Version1.0
Creation date2010-04-08 22:07:56 UTC
Update date2018-01-23 19:01:21 UTC
Primary IDFDB008119
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Mercapto-4-methyl-2-pentanone
DescriptionPresent in Sauvignon wines. 4-Mercapto-4-methyl-2-pentanone is found in alcoholic beverages.
CAS Number19872-52-7
Structure
Thumb
Synonyms
SynonymSource
4-Mercapto-4-methyl-2-pentanoneChEBI
4-Methyl-4-mercapto-2-pentanoneChEBI
4-Methyl-4-mercaptopentan-2-oneChEBI
4-Methyl-4-sulfanyl-2-pentanoneChEBI
4-Methyl-4-thiolpentan-2-oneChEBI
4-Sulfanyl-4-methylpentan-2-oneChEBI
4-Sulphanyl-4-methylpentan-2-oneChEBI
4-Methyl-4-sulphanyl-2-pentanoneGenerator
4-Mercapto-4-methyl-pentan-2-oneHMDB
4-Methyl-4-mercapto-pentan-2-oneHMDB
4-mercapto-4-Methylpentan-2-oneHMDB
2-Pentanone, 4-mercapto-4-methyl-biospider
4-Mercapto-4-methylpentan-2-onebiospider
4-methyl-4-mercapto-2-pentanonebiospider
4-sulfanyl-4-methylpentan-2-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP2.01ALOGPS
logP1.27ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.78 m³·mol⁻¹ChemAxon
Polarizability14.61 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12OS
IUPAC name4-methyl-4-sulfanylpentan-2-one
InChI IdentifierInChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChI KeyQRNZMFDCKKEPSX-UHFFFAOYSA-N
Isomeric SMILESCC(=O)CC(C)(C)S
Average Molecular Weight132.224
Monoisotopic Molecular Weight132.060885696
Classification
Description belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Alkylthiol
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 54.50%; H 9.15%; O 12.10%; S 24.25%DFC
Melting PointNot Available
Boiling PointBp0.12 55-58°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-8e9ff8d3dd57a941e176View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-3900000000-f7c166c594ab2f5bd9e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-7900000000-415b660e2464f89dc70eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-cf87bb56a906d8284051View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-7900000000-67facb7cefc788001bd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9600000000-5a2f4ae474d4a47b0bebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-7653612fbae5886b1570View in MoNA
ChemSpider ID79650
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID88290
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31519
CRC / DFC (Dictionary of Food Compounds) IDDCH44-R:DCH44-R
EAFUS ID2186
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID19872-52-7
GoodScent IDrw1038251
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
box tree
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cat-urine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blackcurrant
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference