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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:26 UTC
Update Date2023-02-21 17:19:14 UTC
HMDB IDHMDB0029759
Secondary Accession Numbers
  • HMDB29759
Metabolite Identification
Common Name2-Acetyl-1-ethylpyrrole
Description2-Acetyl-1-ethylpyrrole 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. 2-Acetyl-1-ethylpyrrole is a nutty tasting compound. Based on a literature review very few articles have been published on 2-Acetyl-1-ethylpyrrole.
Structure
Thumb
Synonyms
ValueSource
1-(1-Ethyl-1H-pyrrol-2-yl)-ethanoneHMDB
1-(1-Ethyl-1H-pyrrol-2-yl)ethanoneHMDB
1-(1-Ethylpyrrol-2-yl)ethanoneHMDB
1-Ethyl-2-acetylazoleHMDB
1-Ethyl-2-acetylpyrroleHMDB
1-N-Ethylpyrrole-2-yl ethanoneHMDB
N-Ethyl-2-acetylpyrroleHMDB
Chemical FormulaC8H11NO
Average Molecular Weight137.179
Monoisotopic Molecular Weight137.084063979
IUPAC Name1-(1-ethyl-1H-pyrrol-2-yl)ethan-1-one
Traditional Name1-(1-ethylpyrrol-2-yl)ethanone
CAS Registry Number39741-41-8
SMILES
CCN1C=CC=C1C(C)=O
InChI Identifier
InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
InChI KeyHQADRFRTIALOCB-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
  • 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 DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point209.00 to 211.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3716 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.896 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB000964
KNApSAcK IDNot Available
Chemspider ID55838
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61988
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035331
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.. .