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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:55:32 UTC
Update Date2019-07-23 06:19:46 UTC
HMDB IDHMDB0035882
Secondary Accession Numbers
  • HMDB35882
Metabolite Identification
Common Name2-Acetylpyrrole
Description2-Acetylpyrrole is found in cereals and cereal products. 2-Acetylpyrrole is organoleptic which contributes to many aromas, including roasted filbert. 2-Acetylpyrrole is present in cooked apple, asparagus, wheat bread, tea, roasted peanut, popcorn, potato chips, licorice, Chinese boxthorn and other foodstuff
Structure
Data?1563862786
Synonyms
ValueSource
1-(1H-Pyrrol-2-yl)1-ethanoneChEBI
1-(1H-Pyrrol-2-yl)ethan-1-oneChEBI
1-(1H-Pyrrol-2-yl)ethanoneChEBI
1-(1H-Pyrrole-2-yl)-ethanoneChEBI
1-(2-Pyrrolyl)-1-ethanoneChEBI
2-Acetyl-1H-pyrroleChEBI
2-Pyrrolyl methyl ketoneChEBI
2-PyrrolylethanoneChEBI
Methyl pyrrol-2-yl ketoneChEBI
Pyrrole-alpha-methyl ketoneChEBI
Pyrrole-a-methyl ketoneGenerator
Pyrrole-α-methyl ketoneGenerator
1-(1H-Pyrrol-2-yl)-ethanoneHMDB
1-(1H-Pyrrol-2-yl)ethanone (acetylpyrrole)HMDB
1-(1H-Pyrrol-2-yl)ethanone, 9ciHMDB
1H-Pyrrole, 2-acetylHMDB
2-AcetopyrroleHMDB
2-Acetyl pyrroleHMDB
2-Acetyl-1H-indoleHMDB
FEMA 3202HMDB
Ketone, methyl pyrrol-2-ylHMDB
Methyl 2-pyrrolyl ketoneHMDB
Methyl 2-pyrryl ketoneHMDB
PseudoacetylpyrroleHMDB
Pyrrole, 2-acetylHMDB
Pyrrole-b-methyl ketoneHMDB
PYRRYL-alpha-methyl ketoneHMDB
Chemical FormulaC6H7NO
Average Molecular Weight109.1259
Monoisotopic Molecular Weight109.052763851
IUPAC Name1-(1H-pyrrol-2-yl)ethan-1-one
Traditional Name2-acetylpyrrole
CAS Registry Number1072-83-9
SMILES
CC(=O)C1=CC=CN1
InChI Identifier
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
InChI KeyIGJQUJNPMOYEJY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point90 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.93Not Available
Predicted Properties
PropertyValueSource
Water Solubility274 g/LALOGPS
logP0.82ALOGPS
logP0.53ChemAxon
logS0.4ALOGPS
pKa (Strongest Acidic)14.06ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.1 m³·mol⁻¹ChemAxon
Polarizability11.32 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-5526118d81a9a57eb1c2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-4900000000-9124195e1b92e4e48053JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9400000000-80e751bf81f32b9f0fb1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-20386c3094da46e7881aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-ff90800e24b3f96db964JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3900000000-d19af8bc2956171cdf6dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-fd50b54e24b4ad84badbJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-052f-9200000000-2bc5864091cc4cf9f404JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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
FoodDB IDFDB014664
KNApSAcK IDC00029449
Chemspider ID13459
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14079
PDB IDNot Available
ChEBI ID59981
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.. .