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Showing Compound 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one (FDB020429)

Record Information
Version1.0
Creation date2010-04-08 22:15:01 UTC
Update date2019-11-26 03:18:55 UTC
Primary IDFDB020429
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
Description4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one has been detected, but not quantified in, herbs and spices. This could make 4-hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one.
CAS Number22073-85-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility5.08 g/LALOGPS
logP1ALOGPS
logP1.61ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.66 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O4
IUPAC name3-butanoyl-4-hydroxy-6-methyl-2H-pyran-2-one
InChI IdentifierInChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,12H,3-4H2,1-2H3
InChI KeyCVTPSMRXSUPVPJ-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)C1=C(O)C=C(C)OC1=O
Average Molecular Weight196.1999
Monoisotopic Molecular Weight196.073558872
Classification
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyranone
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fbc-9800000000-da89643bc70ccddca09dSpectrum
Predicted GC-MS4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ba-9440000000-45f9c061cb8eaf62d00aSpectrum
Predicted GC-MS4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-604c8d37b262043c1c4d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-34cd2cd2c4dced8a2ea92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053f-9600000000-df96a5f6a86e139f83c52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-959eb224fc4e1a8bc5c02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4900000000-766428b58490f63d85c72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9300000000-815ff1aed09a7143e3832017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-3258002391bd69c806902021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-2900000000-b99e16ab023e0509fe442021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-b5b2c8b101f3d8e536b32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-51cdb117095d07d054fd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002e-3900000000-f37e0df289976302242a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-842e79df0e0e2946b1062021-09-24View Spectrum
NMRNot Available
ChemSpider ID10559644
ChEMBL IDCHEMBL275061
KEGG Compound IDNot Available
Pubchem Compound ID54684273
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40637
CRC / DFC (Dictionary of Food Compounds) IDMSK99-D:MSK99-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference