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Showing Compound 4-Acetyl-2-methylpyrimidine (FDB016964)

Record Information
Version1.0
Creation date2010-04-08 22:12:45 UTC
Update date2019-11-26 03:14:00 UTC
Primary IDFDB016964
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Acetyl-2-methylpyrimidine
Description4-Acetyl-2-methylpyrimidine, also known as 2-methyl-4-acetylpyrimidine or fema 3654, 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-Acetyl-2-methylpyrimidine is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Acetyl-2-methylpyrimidine is a burnt and meaty tasting compound.
CAS Number67860-38-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1-(2-Methyl-4-pyrimidinyl)-ethanoneHMDB
1-(2-Methyl-4-pyrimidinyl)ethanoneHMDB
1-(2-Methyl-4-pyrimidinyl)ethanone, 9ciHMDB
2-Methyl-4-acetylpyrimidineHMDB
FEMA 3654HMDB
1-(2-Methyl-4-pyrimidinyl)ethanone, 9CIdb_source
Ethanone, 1-(2-methyl-4-pyrimidinyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility42.3 g/LALOGPS
logP0.64ALOGPS
logP0.41ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)14.77ChemAxon
pKa (Strongest Basic)0.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.38 m³·mol⁻¹ChemAxon
Polarizability14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H8N2O
IUPAC name1-(2-methylpyrimidin-4-yl)ethan-1-one
InChI IdentifierInChI=1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3
InChI KeyZADBZWAGUOHTAB-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=NC(C)=NC=C1
Average Molecular Weight136.1512
Monoisotopic Molecular Weight136.063662888
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
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.75%; H 5.92%; N 20.57%; O 11.75%DFC
Melting PointNot Available
Boiling PointBp10 85-90°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.1DFC
Refractive Indexn20D 1.5039DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-1cf2efd77dfd19b4f469JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-765454afc70969db2071JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-4900000000-1334477373a011c605a6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9400000000-c1a7bec6ad4b7e57a3e0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-266b0deacaf73b4bdc0aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-4900000000-679c6a3ba203d10e44edJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-c1c57828d82b5521719cJSpectraViewer
ChemSpider ID4515085
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362572
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37819
CRC / DFC (Dictionary of Food Compounds) IDKVP13-X:KVP13-X
EAFUS ID47
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037271
SuperScent IDNot Available
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
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  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