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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:15 UTC
Update Date2019-07-23 06:20:33 UTC
HMDB IDHMDB0036176
Secondary Accession Numbers
  • HMDB36176
Metabolite Identification
Common Name3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one
Description3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one, also known as 2-cyclopenten-1-one, 2-hydroxy-3-ethyl-4-methyl or 3-ethyl-4-methyl-1,2-cyclopentanedione, 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. 3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one is a sweet and maple tasting compound. Outside of the human body,.
Structure
Data?1563862833
Synonyms
ValueSource
2-Cyclopenten-1-one, 2-hydroxy-3-ethyl-4-methylHMDB
3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-oneHMDB
3-Ethyl-4-methyl-1,2-cyclopentanedioneHMDB
3-Ethyl-4-methylcycloteneHMDB
FEMA 3453HMDB
Chemical FormulaC8H12O2
Average Molecular Weight140.1797
Monoisotopic Molecular Weight140.083729628
IUPAC Name3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
Traditional Name3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
CAS Registry Number42348-12-9
SMILES
CCC1=C(O)C(=O)CC1C
InChI Identifier
InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3
InChI KeyRSVAFMGHIDKYKB-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
  • Enol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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 Solubility14.9 g/LALOGPS
logP0.78ALOGPS
logP1.5ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)9.41ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.14 m³·mol⁻¹ChemAxon
Polarizability15.26 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, Positivesplash10-0297-9400000000-4b3317986c561390163cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00u2-7900000000-1a0ed0720fcf9e1bb47bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-4cd185bcce827d445255Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9300000000-a9452a5152386b956d32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-e9983bcc6d60d3c3198aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b3da58baad7dae732359Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-6b9cc522c39855314da5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05to-9500000000-94fe88579725bf9ebd11Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB015030
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528698
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .