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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:52 UTC
Update Date2019-07-23 06:11:25 UTC
HMDB IDHMDB0032630
Secondary Accession Numbers
  • HMDB32630
Metabolite Identification
Common Name2'-Aminoacetophenone
Description2'-Aminoacetophenone, also known as O-acetylaniline or 1-acetyl-2-aminobenzene, 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 exists as a solid, slightly soluble (in water), and an extremely weak acidic (essentially neutral) compound (based on its pKa). Within the cell, 2'-aminoacetophenone is primarily located in the cytoplasm. 2'-Aminoacetophenone is a sweet, foxy, and grape tasting compound that can be found in fruits and milk and milk products. This makes 2'-aminoacetophenone a potential biomarker for the consumption of these food products.
Structure
Data?1563862285
Synonyms
ValueSource
1-(2-Aminophenyl)-ethanoneHMDB
1-(2-Aminophenyl)ethanone, 9ciHMDB
1-(Aminophenyl)-ethanoneHMDB
2'-AmonioacetophenoneHMDB
FEMA 3906HMDB
O-AcetylanilineHMDB
Chemical FormulaC8H9NO
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
IUPAC Name1-(2-aminophenyl)ethan-1-one
Traditional NameO-aminoacetophenone
CAS Registry Number551-93-9
SMILES
CC(=O)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
InChI KeyGTDQGKWDWVUKTI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Acetophenone
  • Substituted aniline
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzoyl
  • Aniline
  • Primary aromatic amine
  • Vinylogous amide
  • Ketone
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point20 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.63Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.7 g/LALOGPS
logP0.98ALOGPS
logP1.35ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)16.26ChemAxon
pKa (Strongest Basic)2.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.16 m³·mol⁻¹ChemAxon
Polarizability14.38 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00y3-8900000000-5b770b73f4fd1d3c31b6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00y3-8900000000-5b770b73f4fd1d3c31b6JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00y3-9800000000-87de04cb36dec199538dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-390dd0a9927907e2e665JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-ba632cb2c303bfdf5ad1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9300000000-05733141b0e2d5c6345bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-97c834df79371be37b1aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-6900000000-f8a3d865b06a13af1cd8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-cac192025ffacc504db8JSpectraViewer | MoNA
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 IDFDB010574
KNApSAcK IDNot Available
Chemspider ID13859235
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11086
PDB IDVNJ
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .