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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:20 UTC
Update Date2019-07-23 06:11:12 UTC
HMDB IDHMDB0032536
Secondary Accession Numbers
  • HMDB32536
Metabolite Identification
Common Name2-(trans-2-Pentenyl)cyclopentanone
Description2-(trans-2-Pentenyl)cyclopentanone, also known as (e)-2-(pent-2-enyl)cyclopentan-1-one, 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. 2-(trans-2-Pentenyl)cyclopentanone is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(trans-2-Pentenyl)cyclopentanone is a coconut, creamy, and lactonic tasting compound. It is used as a food additive .
Structure
Data?1563862272
Synonyms
ValueSource
(e)-2-(Pent-2-enyl)cyclopentan-1-oneHMDB
2-(2E)-2-Penten-1-yl-cyclopentanoneHMDB
2-(2E)-2-Pentenyl-cyclopentanoneHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name2-[(2E)-pent-2-en-1-yl]cyclopentan-1-one
Traditional Name2-[(2E)-pent-2-en-1-yl]cyclopentan-1-one
CAS Registry Number51608-18-5
SMILES
CC\C=C\CC1CCCC1=O
InChI Identifier
InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h3-4,9H,2,5-8H2,1H3/b4-3+
InChI KeyZIJOSCABGITYIL-ONEGZZNKSA-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 DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP3ALOGPS
logP3ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.74 m³·mol⁻¹ChemAxon
Polarizability18.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05te-9500000000-65271d3a4686c4775070Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-03f7598a020c790290fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zir-9400000000-b0e48582d9a23416e9c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-9c4f8f44d7d12c5b359eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-269f4f5aa911452c2014Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-75b8cbeb7e39021c44c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9300000000-419f156ff753a72ef449Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010406
KNApSAcK IDNot Available
Chemspider ID4941595
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6437002
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .