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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:25 UTC
Update Date2023-02-21 17:21:59 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. Based on a literature review a significant number of articles have been published on Maltyl isobutyrate.
Structure
Data?1677000119
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 acidHMDB
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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point176.00 °C. @ 7.00 mm HgThe Good Scents Company Information System
Water Solubility1628 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.362 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.19931661259
DarkChem[M-H]-140.30431661259
DeepCCS[M+H]+144.19530932474
DeepCCS[M-H]-140.68530932474
DeepCCS[M-2H]-177.6530932474
DeepCCS[M+Na]+153.18830932474
AllCCS[M+H]+140.932859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+144.832859911
AllCCS[M+Na]+145.932859911
AllCCS[M-H]-142.632859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-144.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Maltyl isobutyrateCC(C)C(=O)OC1=C(C)OC=CC1=O2002.3Standard polar33892256
Maltyl isobutyrateCC(C)C(=O)OC1=C(C)OC=CC1=O1432.9Standard non polar33892256
Maltyl isobutyrateCC(C)C(=O)OC1=C(C)OC=CC1=O1514.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Maltyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9500000000-485ecf29275e8eaff0fd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Maltyl isobutyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 10V, Positive-QTOFsplash10-0002-3900000000-9dcc57624013c1d60b0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 20V, Positive-QTOFsplash10-00dl-9500000000-f600a346fcffa43e8d8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 40V, Positive-QTOFsplash10-0603-9000000000-be93b7fa672d0b5ea1bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 10V, Negative-QTOFsplash10-0002-0900000000-51764fb05f2bf8b9d5d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 20V, Negative-QTOFsplash10-014i-9500000000-6f18c5a189df8b1287642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 40V, Negative-QTOFsplash10-016u-9100000000-788dc0f74b62e2908a2c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 10V, Positive-QTOFsplash10-0005-5900000000-8c1cccff69e7b9014f0e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 20V, Positive-QTOFsplash10-0006-9200000000-9ae2a4a3e78a892a227d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 40V, Positive-QTOFsplash10-0006-9100000000-c6b525684677db84f3c42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 10V, Negative-QTOFsplash10-0002-0900000000-3fa6590d885bd13074802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 20V, Negative-QTOFsplash10-052e-5900000000-b0b14e052556e1ddf7372021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltyl isobutyrate 40V, Negative-QTOFsplash10-066u-9000000000-eb670a919780d667b8ad2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDNot Available
Good Scents IDrw1005601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .