Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:05:49 UTC
Update date2018-05-28 22:44:42 UTC
Primary IDFDB003481
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclopentanone
DescriptionFound in various foods, including potato and tomato, and cooked foods, e.g. butter, meats, coffee, roasted peanut. 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.
CAS Number120-92-3
Structure
Thumb
Synonyms
SynonymSource
KetocyclopentaneChEBI
KetopentamethyleneChEBI
OxocyclopentaneChEBI
3-Acetyl-6-methyl-pyran-2,4(3H)-dioneHMDB
Adipic ketoneHMDB
AdipinketonHMDB
CPHMDB
DumasinHMDB
DumasineHMDB
FEMA 3910HMDB
Cyclopentanone [UN2245] [Flammable liquid]biospider
Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H8O
IUPAC namecyclopentanone
InChI IdentifierInChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
InChI KeyBGTOWKSIORTVQH-UHFFFAOYSA-N
Isomeric SMILESO=C1CCCC1
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.39%; H 9.59%; O 19.02%DFC
Melting PointFp -58°DFC
Boiling PointBp 130°DFC
Experimental Water SolubilityNot Available
Experimental logP0.38DAYLIGHT (2003)
Experimental pKapKa 16.7 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4366DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-b0d14fca06b317eefa20View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-92f1cd24f64620f953d5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9000000000-3c7c14d819f4199b4735View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-f1b93590417de48fa28bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a5c-9000000000-b716805bbbc2ee7bbdd9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-b0d14fca06b317eefa20View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-92f1cd24f64620f953d5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9000000000-3c7c14d819f4199b4735View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-f1b93590417de48fa28bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a5c-9000000000-b716805bbbc2ee7bbdd9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9000000000-698c3e6d69d941130df8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-56cc5662f41dee4256b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-f0cf913f696a7fee27b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9000000000-68fa7516bcf7f951fd2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-9f75287ed439876ec6bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-6098a8ff3941fa76494dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-7172dfe920124ca0c7e8View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a6r-9000000000-ed4a40412a8936be9922View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID8141
ChEMBL IDCHEMBL18620
KEGG Compound IDC00557
Pubchem Compound ID8452
Pubchem Substance IDNot Available
ChEBI ID16486
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31407
CRC / DFC (Dictionary of Food Compounds) IDCZF97-T:CZF97-T
EAFUS ID806
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017921
SuperScent IDNot Available
Wikipedia IDCyclopentanone
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
minty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference