Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2015-07-20 23:13:57 UTC
Primary IDFDB015030
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number42348-12-9
Structure
Thumb
Synonyms
SynonymSource
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
2-Cyclopenten-1-one, 3-ethyl-2-hydroxy-4-methyl-biospider
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H12O2
IUPAC name3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
InChI IdentifierInChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3
InChI KeyRSVAFMGHIDKYKB-UHFFFAOYSA-N
Isomeric SMILESCCC1=C(O)C(=O)CC1C
Average Molecular Weight140.1797
Monoisotopic Molecular Weight140.083729628
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
  • 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp0.06 65°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0297-9400000000-4b3317986c561390163cJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00u2-7900000000-1a0ed0720fcf9e1bb47bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-4cd185bcce827d445255JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9300000000-a9452a5152386b956d32JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-e9983bcc6d60d3c3198aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b3da58baad7dae732359JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-6b9cc522c39855314da5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05to-9500000000-94fe88579725bf9ebd11JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID528698
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36176
CRC / DFC (Dictionary of Food Compounds) IDJXY28-B:JXY28-B
EAFUS ID1229
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036261
SuperScent IDNot Available
Wikipedia IDNot Available
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
maple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference