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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:03 UTC
Update Date2019-07-23 06:09:00 UTC
HMDB IDHMDB0031559
Secondary Accession Numbers
  • HMDB31559
Metabolite Identification
Common Name4-Methyl-2,3-pentanedione
Description4-Methyl-2,3-pentanedione is found in alcoholic beverages. 4-Methyl-2,3-pentanedione is a flavouring ingredient. 4-Methyl-2,3-pentanedione is present in beer, malt, krill and coffe
Structure
Data?1563862140
Synonyms
ValueSource
4-Methylpentane-2,3-dioneHMDB
Acetyl isobutyrylHMDB
AcetylisobutyrylHMDB
FEMA 2730HMDB
Isopropyl methyl diketoneHMDB
IsopropylmethylglyoxalHMDB
Methyl isopropyl diketoneHMDB
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Name4-methylpentane-2,3-dione
Traditional Name4-methylpentane-2,3-dione
CAS Registry Number7493-58-5
SMILES
CC(C)C(=O)C(C)=O
InChI Identifier
InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3
InChI KeyJENYBWHRLYZSSZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassKetones
Direct ParentAlpha-diketones
Alternative Parents
Substituents
  • Alpha-diketone
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility24.2 g/LALOGPS
logP0.7ALOGPS
logP1.64ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.74 m³·mol⁻¹ChemAxon
Polarizability12.15 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-b21a4e12c58b6f8ac5a7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-7900000000-4d811288639a4663c68cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-9300000000-6cf30ee1a60b9db8138fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ccd5020cf0ced601e047JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-f264a18a51fea16e2340JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-9600000000-9589249a8dbc7f024bddJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0592-9000000000-038352b502a4b747cd94JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008172
KNApSAcK IDNot Available
Chemspider ID22540
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24115
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .