6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone (CHEM042079)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:49:10 UTC
Update Date2016-11-09 01:22:36 UTC
Accession NumberCHEM042079
Identification
Common Name6-(4-methyl-2-oxopentyl)-4-hydroxy-2-pyrone
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-(4-Methyl-2-oxopentyl)-2-oxo-2H-pyran-4-olic acidGenerator
Chemical FormulaC11H13O4
Average Molecular Mass209.222 g/mol
Monoisotopic Mass209.082 g/mol
CAS Registry NumberNot Available
IUPAC Name6-(4-methyl-2-oxopentyl)-2-oxo-2H-pyran-4-olate
Traditional Name2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate
SMILESCC(C)CC(=O)CC1=CC([O-])=CC(=O)O1
InChI IdentifierInChI=1S/C11H14O4/c1-7(2)3-8(12)4-10-5-9(13)6-11(14)15-10/h5-7,13H,3-4H2,1-2H3/p-1
InChI KeyGACVANPZCDHOHT-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Heteroaromatic compound
  • Vinylogous acid
  • Lactone
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.76 g/LALOGPS
logP1.39ALOGPS
logP1.67ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)7.74ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.72 m³·mol⁻¹ChemAxon
Polarizability21.1 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07vi-0930000000-7c4c0a19963b28322b37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-2910000000-2640ab7d24cb0cb3b1e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-8900000000-9b34e977f34f16dcf80cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304223
FooDB IDFDB030590
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID25201173
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available