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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:04:39 UTC
Update Date2021-10-13 07:07:43 UTC
HMDB IDHMDB0037819
Secondary Accession Numbers
  • HMDB37819
Metabolite Identification
Common Name4-Acetyl-2-methylpyrimidine
Description4-Acetyl-2-methylpyrimidine 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 a burnt and meaty tasting compound. Based on a literature review very few articles have been published on 4-Acetyl-2-methylpyrimidine.
Structure
Data?1563863093
Synonyms
ValueSource
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
Chemical FormulaC7H8N2O
Average Molecular Weight136.1512
Monoisotopic Molecular Weight136.063662888
IUPAC Name1-(2-methylpyrimidin-4-yl)ethan-1-one
Traditional Name1-(2-methylpyrimidin-4-yl)ethanone
CAS Registry Number67860-38-2
SMILES
CC(=O)C1=NC(C)=NC=C1
InChI Identifier
InChI=1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3
InChI KeyZADBZWAGUOHTAB-UHFFFAOYSA-N
Chemical Taxonomy
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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point87.00 to 89.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.528 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility42.3 g/LALOGPS
logP10(0.64) g/LALOGPS
logP10(0.41) g/LChemAxon
logS10(-0.51) g/LALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.58431661259
DarkChem[M-H]-128.09331661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetyl-2-methylpyrimidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-1cf2efd77dfd19b4f4692017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetyl-2-methylpyrimidine 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 - 4-Acetyl-2-methylpyrimidine 10V, Positive-QTOFsplash10-000i-0900000000-765454afc70969db20712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 20V, Positive-QTOFsplash10-00kr-4900000000-1334477373a011c605a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 40V, Positive-QTOFsplash10-014l-9400000000-c1a7bec6ad4b7e57a3e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 10V, Negative-QTOFsplash10-000i-0900000000-266b0deacaf73b4bdc0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 20V, Negative-QTOFsplash10-000i-4900000000-679c6a3ba203d10e44ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 40V, Negative-QTOFsplash10-0006-9100000000-c1c57828d82b5521719c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 10V, Negative-QTOFsplash10-000i-2900000000-dc8416873fcb99be32c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 20V, Negative-QTOFsplash10-0006-9200000000-5d9305bfa4cee9912d5f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 40V, Negative-QTOFsplash10-0006-9100000000-6f4a4ef08958b00582662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 10V, Positive-QTOFsplash10-000i-1900000000-a25646ff3baae7374e0f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 20V, Positive-QTOFsplash10-000f-9500000000-8a592cb8d18162cf7dac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-2-methylpyrimidine 40V, Positive-QTOFsplash10-00mo-9000000000-314dc67bc080ba4408e82021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB016964
KNApSAcK IDNot Available
Chemspider ID4515085
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362572
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .