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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:57 UTC
Update Date2019-07-23 06:08:42 UTC
HMDB IDHMDB0031407
Secondary Accession Numbers
  • HMDB31407
Metabolite Identification
Common NameCyclopentanone
DescriptionCyclopentanone is found in animal foods. Cyclopentanone is found in various foods, including potato and tomato, and cooked foods, e.g. butter, meats, coffee, roasted peanut. Cyclopentanone is a flavouring ingredient Cyclopentanone is a colorless liquid organic compound with a peppermint-like odor. It is a cyclic ketone, structurally similar to cyclopentane, consisting of a five-membered ring containing a ketone functional group
Structure
Data?1563862122
Synonyms
ValueSource
KetocyclopentaneChEBI
KetopentamethyleneChEBI
OxocyclopentaneChEBI
3-Acetyl-6-methyl-pyran-2,4(3H)-dioneHMDB
Adipic ketoneHMDB
AdipinketonHMDB
CPHMDB
DumasinHMDB
DumasineHMDB
FEMA 3910HMDB
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Namecyclopentanone
Traditional Namecyclopentanone
CAS Registry Number120-92-3
SMILES
O=C1CCCC1
InChI Identifier
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
InChI KeyBGTOWKSIORTVQH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-58 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.38Not Available
Predicted Properties
PropertyValueSource
Water Solubility66 g/LALOGPS
logP0.45ALOGPS
logP1.04ChemAxon
logS-0.11ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.65 m³·mol⁻¹ChemAxon
Polarizability9.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-b0d14fca06b317eefa20Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-92f1cd24f64620f953d5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9000000000-3c7c14d819f4199b4735Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-f1b93590417de48fa28bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a5c-9000000000-b716805bbbc2ee7bbdd9Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-b0d14fca06b317eefa20Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-92f1cd24f64620f953d5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9000000000-3c7c14d819f4199b4735Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-f1b93590417de48fa28bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a5c-9000000000-b716805bbbc2ee7bbdd9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9000000000-698c3e6d69d941130df8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-56cc5662f41dee4256b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-f0cf913f696a7fee27b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9000000000-68fa7516bcf7f951fd2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-9f75287ed439876ec6bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-6098a8ff3941fa76494dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-7172dfe920124ca0c7e8Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a6r-9000000000-ed4a40412a8936be9922Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003481
KNApSAcK IDNot Available
Chemspider ID8141
KEGG Compound IDC00557
BioCyc IDCYCLOPENTANONE
BiGG IDNot Available
Wikipedia LinkCyclopentanone
METLIN IDNot Available
PubChem Compound8452
PDB IDMFW
ChEBI ID16486
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .