Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2019-11-27 17:13:57 UTC
Primary IDFDB008172
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methyl-2,3-pentanedione
Description4-Methyl-2,3-pentanedione belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. 4-Methyl-2,3-pentanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methyl-2,3-pentanedione is a sweet, buttery, and creamy tasting compound. 4-Methyl-2,3-pentanedione has been detected, but not quantified in, several different foods, such as alcoholic beverages, cereals and cereal products, coffee and coffee products, and crustaceans. This could make 4-methyl-2,3-pentanedione a potential biomarker for the consumption of these foods.
CAS Number7493-58-5
Structure
Thumb
Synonyms
SynonymSource
4-Methylpentane-2,3-dioneHMDB
Acetyl isobutyrylHMDB
AcetylisobutyrylHMDB
FEMA 2730HMDB
Isopropyl methyl diketoneHMDB
IsopropylmethylglyoxalHMDB
Methyl isopropyl diketoneHMDB
2,3-Pentanedione, 4-methyl-biospider
4-methylpentane-2,3-dionebiospider
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
Chemical FormulaC6H10O2
IUPAC name4-methylpentane-2,3-dione
InChI IdentifierInChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3
InChI KeyJENYBWHRLYZSSZ-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(=O)C(C)=O
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
Classification
Description 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 ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-diketones
Alternative Parents
Substituents
  • Alpha-diketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.14%; H 8.83%; O 28.03%DFC
Melting PointNot Available
Boiling PointBp 115-116°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, Positivesplash10-006x-9000000000-b21a4e12c58b6f8ac5a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-7900000000-4d811288639a4663c68cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-9300000000-6cf30ee1a60b9db8138fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ccd5020cf0ced601e047View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-f264a18a51fea16e2340View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-9600000000-9589249a8dbc7f024bddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0592-9000000000-038352b502a4b747cd94View in MoNA
ChemSpider ID22540
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24115
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31559
CRC / DFC (Dictionary of Food Compounds) IDDDD66-M:DDD66-M
EAFUS ID2438
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032821
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buttery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  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