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Record Information
Version3.6
Creation Date2012-09-11 19:02:21 UTC
Update Date2016-02-11 02:25:11 UTC
HMDB IDHMDB34235
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Pentanone
Description2-Pentanone is found in apple. 2-Pentanone is isolated from soya oil (Glycine max), pineapple and a few other plant sources Pentan-2-one or methyl propyl ketone is a colorless liquid ketone with an odor resembling that of acetone. Its formula is C5H10O. It is sometimes used in very small amounts as a flavoring food additive. Two other ketones, 3-pentanone and methyl isopropyl ketone are isomers of 2-pentanone. 2-Pentanone belongs to the family of Ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H) [1]. (Reference: [1] IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook. (PAC, 1995, 67, 1307 (Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)) on page 1346)).
Structure
Thumb
Synonyms
ValueSource
2-PentanoneChEBI
Methyl propyl ketoneChEBI
Ethyl acetoneHMDB
EthylacetoneHMDB
FEMA 2842HMDB
Methyl N-propyl ketoneHMDB
Methyl-N-propyl ketoneHMDB
Methyl-propyl-cetoneHMDB
Methylpropyl ketoneHMDB
MetylopropyloketonHMDB
MPKHMDB
N-C3H7COCH3HMDB
N-Propyl methyl ketoneHMDB
PentanoneHMDB
Pentanone-2HMDB
Propyl methyl ketoneHMDB
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Namepentan-2-one
Traditional Name2-pentanone
CAS Registry Number107-87-9
SMILES
CCCC(C)=O
InChI Identifier
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChI KeyInChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N
Chemical Taxonomy
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
Ontology
StatusDetected but not Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Flavoring Agent
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-76.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility43 mg/mL at 25 °CNot Available
LogP0.91Not Available
Predicted Properties
PropertyValueSource
Water Solubility29.5 mg/mLALOGPS
logP0.87ALOGPS
logP1.25ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)19.65ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.42 m3·mol-1ChemAxon
Polarizability10.26 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-9000000000-1c38ed487f1bcb4aeee8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-9000000000-3f64843cdd14d5d31f06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-c73f068d1777d33c5140View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-0c79c8c6b9ee4aa2a2cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-dbac0805a7ae1a0fc0e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-996ef95b676dd2597c22View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-801a958c8ff6cf1a07acView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Feces
  • Saliva
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableNewborn (0-30 days old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableChildren (1-13 years old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Ulcerative Colitis
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected but not QuantifiedNot ApplicableChildren (1-13 years old)Not Specified
Treated celiac disease
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB012547
KNApSAcK IDNot Available
Chemspider ID7607
KEGG Compound IDC01949
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Pentanone
NuGOwiki LinkHMDB34235
Metagene LinkHMDB34235
METLIN IDNot Available
PubChem Compound7895
PDB IDPNH
ChEBI ID16472
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.