Record Information
Version1.0
Creation date2010-04-08 22:07:59 UTC
Update date2018-05-29 18:27:14 UTC
Primary IDFDB008229
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3-Pentanedione
Description2,3-Pentanedione is a flavouring ingredient. It is found in many foods, some of which are coffee and coffee products, milk and milk products, tea, and fruits.
CAS Number600-14-6
Structure
Thumb
Synonyms
SynonymSource
Acetyl propionylChEBI
AcetylpropionylChEBI
Ethyl methyl diketoneChEBI
2,3-PentadioneHMDB
2,3-PentandioneHMDB
2,3-Pentane-dioneHMDB
23-PENTANEDIONEHMDB
Benzil-related compound, 43HMDB
CH3C(O)C(O)C2H5HMDB
FEMA 2841HMDB
Pentan-2,3-dioneHMDB
Pentane-2,3-dioneHMDB
2,3-PentanedioneChEBI
2,3-pentandionebiospider
2,3-pentane-dionebiospider
Acetylpropionyl (van)biospider
pentane-2,3-dionebiospider
Predicted Properties
PropertyValueSource
Water Solubility59 g/LALOGPS
logP0.33ALOGPS
logP1.1ChemAxon
logS-0.23ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)-8.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.17 m³·mol⁻¹ChemAxon
Polarizability10.3 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H8O2
IUPAC namepentane-2,3-dione
InChI IdentifierInChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
InChI KeyTZMFJUDUGYTVRY-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)C(C)=O
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.98%; H 8.05%; O 31.96%DFC
Melting PointMp -52°DFC
Boiling PointBp 108°DFC
Experimental Water Solubility66.7 mg/mL at 15 oCBEILSTEIN
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd194 0.96DFC
Refractive Indexn19D 1.4014DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9000000000-0ce95c5163dd022c1c85View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9000000000-0ce95c5163dd022c1c85View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-6efb51c4de8254998346View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-8900000000-9f2550c5ccdb885883f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9400000000-aced3a08968c34c3c77dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9000000000-f2020a05efe30fe635a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-937e1b88ba9d018bb110View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9000000000-d2f9ab3928212851b97cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-f28c1dbd0dc8e76d03ceView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID11254
ChEMBL IDCHEMBL192809
KEGG Compound IDNot Available
Pubchem Compound ID11747
Pubchem Substance IDNot Available
ChEBI ID52774
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31598
CRC / DFC (Dictionary of Food Compounds) IDDDT47-J:DDT47-J
EAFUS ID2896
Dr. Duke IDPENTANE-2,3-DIONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID600-14-6
GoodScent IDrw1003991
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
cream
  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
butter
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pungent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  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.
caramel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheese
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).