2-Aminoacetophenone

Synonyms: 2-Aminoacetophenone, "Phenacylamine", "2-Amino-1-phenylethanone", "2-Amino-1-phenylethan-1-one", "2-amino-1-phenyl-ethanone", "alpha-Aminoactophenone", "omega-Aminoacetophenone", "alpha-Demethylcathinone", "alpha-Aminoacetophenone", "2-Aminoecetophenone", "SMR001306710", "Phenomydrol", "aminoacetophenone", "Benzoylmethylamine", "amino acetophenone", "2amino-acetophenone", "2-amino acetophenone".

Source: 2-Aminoacetophenone is a well-known off-flavor compound in food, such as wine and milk.

Identifiers:

IUPAC Name: 2-amino-1-phenylethanone
CAS Number: 613-89-8
PubChem ID: 11952
InChiKey: HEQOJEGTZCTHCF-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C(C=C1)C(=O)CN

Structural Properties:

Molecular Formula: C₈H₉NO
Molecular Weight: 135.16

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 2
Number of atoms different from hydrogen: 10

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Evidence Supporting This Chemical as an Emerging Contaminant

Osorio, V., Schriks, M., Vughs, D., de Voogt, P., Kolkman, A. (2018). A novel sample preparation procedure for effect-directed analysis of micro-contaminants of emerging concern in surface waters. Talanta 186, 527?537.

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2D-structure

3D-structure