Record Information
Version1.0
Creation date2010-04-08 22:08:47 UTC
Update date2018-05-28 23:25:21 UTC
Primary IDFDB009757
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMaltyl isobutyrate
DescriptionIt is used as a food additive .
CAS Number65416-14-0
Structure
Thumb
Synonyms
SynonymSource
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
(2-methyl-4-oxo-pyran-3-yl) 2-methylpropanoatebiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O4
IUPAC name2-methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate
InChI IdentifierInChI=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
Isomeric SMILESCC(C)C(=O)OC1=C(C)OC=CC1=O
Average Molecular Weight196.1999
Monoisotopic Molecular Weight196.073558872
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9500000000-485ecf29275e8eaff0fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-9dcc57624013c1d60b0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9500000000-f600a346fcffa43e8d8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0603-9000000000-be93b7fa672d0b5ea1bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-51764fb05f2bf8b9d5d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9500000000-6f18c5a189df8b128764View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016u-9100000000-788dc0f74b62e2908a2cView in MoNA
ChemSpider ID2600375
ChEMBL IDCHEMBL3186742
KEGG Compound IDNot Available
Pubchem Compound ID3354132
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32365
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2105
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005601
SuperScent ID3354132
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
jam
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cotton
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
candy
  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