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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:52 UTC
Update Date2023-02-21 17:22:32 UTC
HMDB IDHMDB0032628
Secondary Accession Numbers
  • HMDB32628
Metabolite Identification
Common Name2-Aminoacetophenone
Description2-Aminoacetophenone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-Aminoacetophenone is found, on average, in the highest concentration within beer. 2-Aminoacetophenone has also been detected, but not quantified in, several different foods, such as taco, tortilla chip, corns (Zea mays), tortilla, and breakfast cereal. This could make 2-aminoacetophenone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Aminoacetophenone.
Structure
Data?1677000152
Synonyms
ValueSource
2-amino-1-Phenyl-ethanoneHMDB
2-amino-1-Phenylethan-1-oneHMDB
2-amino-1-PhenylethanoneHMDB
2-amino-1-Phenylethanone, 9ciHMDB
alpha-AminoacetophenoneHMDB
alpha-AminoactophenoneHMDB
alpha-DemethylcathinoneHMDB
BenzoylmethylamineHMDB
Omega-aminoacetophenoneHMDB
PhenacylamineHMDB
PhenomydrolHMDB
Ortho-aminoacetophenoneMeSH
2-Aminoacetophenone hydrochlorideMeSH
2-AminoacetophenoneMeSH
O-AminoacetophenoneMeSH
Chemical FormulaC8H9NO
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
IUPAC Name2-amino-1-phenylethan-1-one
Traditional Namephenacylamine
CAS Registry Number613-89-8
SMILES
NCC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2
InChI KeyHEQOJEGTZCTHCF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha-aminoketone
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point20 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available126.194http://allccs.zhulab.cn/database/detail?ID=AllCCS00001342
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 IDFDB010572
KNApSAcK IDNot Available
Chemspider ID11458
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11952
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .