1.0 2010-04-08 22:06:18 UTC 2019-11-26 03:00:06 UTC FDB004573 Pyrrol-2-methylketone 2-acetylpyrrole, also known as 1-(1h-pyrrol-2-yl)1-ethanone or 2-pyrrolyl methyl ketone, is a member of the class of compounds known as aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-acetylpyrrole is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-acetylpyrrole is a bread, coumarin, and licorice tasting compound and can be found in a number of food items such as green vegetables, tea, nuts, and white mustard, which makes 2-acetylpyrrole a potential biomarker for the consumption of these food products. C6H7NO 109.1259 109.052763851 1-(1H-pyrrol-2-yl)ethan-1-one 2-acetylpyrrole 1072-83-9 CC(=O)C1=CC=CN1 InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 IGJQUJNPMOYEJY-UHFFFAOYSA-N 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. Aryl alkyl ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic heteromonocyclic compounds Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Substituted pyrroles Aromatic heteromonocyclic compound Aryl alkyl ketone Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyrrole Substituted pyrrole aromatic ketone methyl ketone pyrroles logp 0.82 ALOGPS logs 0.40 ALOGPS solubility 2.74e+02 g/l ALOGPS logp 0.53 ChemAxon pka_strongest_acidic 14.06 ChemAxon pka_strongest_basic -7.8 ChemAxon iupac 1-(1H-pyrrol-2-yl)ethan-1-one ChemAxon average_mass 109.1259 ChemAxon mono_mass 109.052763851 ChemAxon smiles CC(=O)C1=CC=CN1 ChemAxon formula C6H7NO ChemAxon inchi InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 ChemAxon inchikey IGJQUJNPMOYEJY-UHFFFAOYSA-N ChemAxon polar_surface_area 32.86 ChemAxon refractivity 31.1 ChemAxon polarizability 11.32 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 3783 Specdb::NmrOneD 4042 Specdb::EiMs 1532 Specdb::MsIr 7024 Specdb::MsIr 7025 Specdb::MsIr 7026 Specdb::CMs 17622 Specdb::CMs 174601 Specdb::MsMs 103962 Specdb::MsMs 103963 Specdb::MsMs 103964 Specdb::MsMs 170130 Specdb::MsMs 170131 Specdb::MsMs 170132 Specdb::MsMs 2325156 Specdb::MsMs 2325157 Specdb::MsMs 2325158 Specdb::MsMs 2610056 Specdb::MsMs 2610057 Specdb::MsMs 2610058 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 bread nut walnut