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Showing Compound 2-Aminoacetophenone (FDB010572)

Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2020-02-24 19:11:00 UTC
Primary IDFDB010572
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 breakfast cereal, taco, tortilla chip, corns (Zea mays), and cereals and cereal products. 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.
CAS Number613-89-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
2-Amino-1-phenylethan-1-onebiospider
2-amino-1-phenylethanonebiospider
2-Amino-1-phenylethanone, 9CIdb_source
Alpha-aminoacetophenonebiospider
Alpha-aminoactophenonebiospider
Alpha-demethylcathinonebiospider
Ethanone, 2-amino-1-phenyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility5.68 g/LALOGPS
logP0.3ALOGPS
logP0.61ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)18.27ChemAxon
pKa (Strongest Basic)7.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.82 m³·mol⁻¹ChemAxon
Polarizability14.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H9NO
IUPAC name2-amino-1-phenylethan-1-one
InChI IdentifierInChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2
InChI KeyHEQOJEGTZCTHCF-UHFFFAOYSA-N
Isomeric SMILESNCC(=O)C1=CC=CC=C1
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 71.09%; H 6.71%; N 10.36%; O 11.84%DFC
Melting Point20 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Aminoacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a59-9600000000-a3b879f38e688b33b806Spectrum
Predicted GC-MS2-Aminoacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Aminoacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00kf-9600000000-ea61c4ee78d82948857f2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-4055cf6bf3741e64c2fb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1900000000-fe8c028bf9148b2210092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9600000000-b639afdfc2da923d6cbf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-8cc6da6ec2425d13e52e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2900000000-3e63348fbd9566cf23462016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9400000000-2b14519cce48d70bde992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-4ede76c629e01553f4b62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-3900000000-6268ed5e1d93a64e69912021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-3b53fb23ced97e90d2232021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-ce00ef7277b327ca87992021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9600000000-fb3fcfa37bd29f6bf2912021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvl-9100000000-bc4e547476f737649cd22021-09-24View Spectrum
NMRNot Available
ChemSpider ID11458
ChEMBL IDCHEMBL128079
KEGG Compound IDNot Available
Pubchem Compound ID11952
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32628
CRC / DFC (Dictionary of Food Compounds) IDFDM55-X:FDM55-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference