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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:25 UTC
Update Date2019-07-23 06:10:54 UTC
HMDB IDHMDB0032365
Secondary Accession Numbers
  • HMDB32365
Metabolite Identification
Common NameMaltyl isobutyrate
DescriptionMaltyl isobutyrate 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. Maltyl isobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). Maltyl isobutyrate is a sweet, berry, and candy tasting compound. Outside of the human body,.
Structure
Data?1563862254
Synonyms
ValueSource
Maltyl isobutyric acidGenerator
(2-Methyl-4-oxo-pyran-3-yl) 2-methylpropanoateHMDB
2-Methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoateHMDB
2-Methyl-4-oxo-4H-pyran-3-yl isobutyrateHMDB
2-Methyl-4-pyron-3-yl 2-methylpropanoateHMDB
Maltol isobutyrateHMDB
Maltyl 2-methylpropanoateHMDB
2-Methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoic acidGenerator
Chemical FormulaC10H12O4
Average Molecular Weight196.1999
Monoisotopic Molecular Weight196.073558872
IUPAC Name2-methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate
Traditional Name2-methyl-4-oxopyran-3-yl 2-methylpropanoate
CAS Registry Number65416-14-0
SMILES
CC(C)C(=O)OC1=C(C)OC=CC1=O
InChI Identifier
InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
InChI KeyVSBHYRPUJHEOBE-UHFFFAOYSA-N
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
  • Cyclic ketone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

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 Solubility3.37 g/LALOGPS
logP1.31ALOGPS
logP1.7ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.07 m³·mol⁻¹ChemAxon
Polarizability19.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9500000000-485ecf29275e8eaff0fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-9dcc57624013c1d60b0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9500000000-f600a346fcffa43e8d8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0603-9000000000-be93b7fa672d0b5ea1bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-51764fb05f2bf8b9d5d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9500000000-6f18c5a189df8b128764Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016u-9100000000-788dc0f74b62e2908a2cSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009757
KNApSAcK IDNot Available
Chemspider ID2600375
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3354132
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.. .