Np mrd loader

Record Information
Version2.0
Created at2024-09-11 14:49:06 UTC
Updated at2024-09-11 14:49:06 UTC
NP-MRD IDNP0338303
Secondary Accession NumbersNone
Natural Product Identification
Common NameMaltol propionate
DescriptionMaltol propionate, also known as fema 3941, 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. Maltol propionate is an extremely weak basic (essentially neutral) compound (based on its pKa). Maltol propionate is a sweet, berry, and bready tasting compound. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
Maltol propionic acidGenerator
2-Methyl-3-(1-oxopropoxy)-4H-pyran-4-oneHMDB
FEMA 3941HMDB
2-Methyl-4-oxo-4H-pyran-3-yl propanoic acidGenerator
Chemical FormulaC9H10O4
Average Mass182.1733 Da
Monoisotopic Mass182.05791 Da
IUPAC Name2-methyl-4-oxo-4H-pyran-3-yl propanoate
Traditional Name2-methyl-4-oxopyran-3-yl propanoate
CAS Registry NumberNot Available
SMILES
CCC(=O)OC1=C(C)OC=CC1=O
InChI Identifier
InChI=1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3
InChI KeyNBKYPRRBTKRGLE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
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
logP0.96ALOGPS
logP1.16ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.5 m³·mol⁻¹ChemAxon
Polarizability17.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037274
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016292
KNApSAcK IDNot Available
Chemspider ID99219
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110543
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available