Record Information
Version1.0
Creation date2010-04-08 22:06:12 UTC
Update date2018-01-25 19:32:05 UTC
Primary IDFDB004343
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Pentanone
Description3-pentanone, also known as diethyl ketone or ethyl propionyl, is a member of the class of compounds known as ketones. Ketones 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. Thus, 3-pentanone is considered to be an oxygenated hydrocarbon lipid molecule. 3-pentanone is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-pentanone is an acetone and ethereal tasting compound and can be found in a number of food items such as strawberry guava, ceylon cinnamon, beech nut, and pak choy, which makes 3-pentanone a potential biomarker for the consumption of these food products.
CAS Number96-22-0
Structure
Thumb
Synonyms
SynonymSource
Pentan-3-oneChEMBL
1,3-Dimethylacetonebiospider
3-Pentanonebiospider
DEKbiospider
Diethyl ketonebiospider
Diethylcetonebiospider
Diethylketonebiospider
Dimethylacetonebiospider
Ethyl ketonebiospider
Ethyl propionylbiospider
Metacetonebiospider
Methacetonebiospider
Pentanone-3biospider
Propionebiospider
Predicted Properties
PropertyValueSource
Water Solubility44 g/LALOGPS
logP1.19ALOGPS
logP1.51ChemAxon
logS-0.29ALOGPS
pKa (Strongest Acidic)19.96ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.45 m³·mol⁻¹ChemAxon
Polarizability10.2 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O
IUPAC namepentan-3-one
InChI IdentifierInChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
InChI KeyFDPIMTJIUBPUKL-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)CC
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
Classification
DescriptionThis compound 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 ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassKetones
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-39 oC
Boiling PointNot Available
Experimental Water Solubility45.9 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (1992)
Experimental logP0.99HANSCH,C ET AL. (1995)
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-7d83e3628aaaa93df5bcView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-c1a7a86d837131566f02View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-8c54b4d20d574dc02730View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-ee9204007b48c301923dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-9ee5069fc48c94b09c82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-65dcd4797edeb085bc61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-d1db84dbe8094ca128d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gdi-9000000000-d6cf3b6970a13463d702View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-4ab73512e327c754b0ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-7f974c9b3ed799f98d28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-c45078c23b6e598e6f70View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a6r-9000000000-9da8109ebab63cfca426View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7288
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDPENTAN-3-ONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID96-22-0
GoodScent IDrw1042361
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
ether
  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
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acetone
  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).