Record Information
Version1.0
Creation date2010-04-08 22:07:59 UTC
Update date2018-05-28 22:45:46 UTC
Primary IDFDB008223
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Methyl-2,3-hexanedione
DescriptionConstituent of coffee and American potato chips. Flavour ingredient. 5-Methyl-2,3-hexanedione is found in coffee and coffee products and potato.
CAS Number13706-86-0
Structure
Thumb
Synonyms
SynonymSource
2-Methylhexa-4,5-dioneHMDB
5-Methylhexane-2,3-dioneHMDB
Acetyl isopentanoylHMDB
Acetyl isovalerylHMDB
AcetylisopentanoylHMDB
AcetylisovalerylHMDB
FEMA 3190HMDB
Isobutyl methyl diketoneHMDB
IsobutylmethylglyoxalHMDB
2,3-Hexanedione, 5-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility6.61 g/LALOGPS
logP1.27ALOGPS
logP1.83ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)16.25ChemAxon
pKa (Strongest Basic)-8.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.32 m³·mol⁻¹ChemAxon
Polarizability14.01 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H12O2
IUPAC name5-methylhexane-2,3-dione
InChI IdentifierInChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3
InChI KeyPQCLJXVUAWLNSV-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)C(C)=O
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.60%; H 9.44%; O 24.97%DFC
Melting PointNot Available
Boiling PointBp 138°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd224 0.91DFC
Refractive Indexn20D 1.4119DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-95394dc7f793985476c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-3900000000-5e05e379ff4bb7ad56f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btc-9400000000-2fc37f8e6a8b9c2fd995View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-8449854a9e24fc33506fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-f76a0fc23c35bbf490baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003i-9400000000-e0e4abb2a6212927d0a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05u6-9100000000-9dc212ff65cb65fdca63View in MoNA
ChemSpider ID24415
ChEMBL IDCHEMBL3186524
KEGG Compound IDNot Available
Pubchem Compound ID26204
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31593
CRC / DFC (Dictionary of Food Compounds) IDDDR22-O:DDR22-O
EAFUS ID2355
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007951
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.
sharp
  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.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
brown
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
butter
  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