1.02010-04-08 22:06:18 UTC2019-11-26 03:00:06 UTCFDB004573Pyrrol-2-methylketone2-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. C6H7NO109.1259109.0527638511-(1H-pyrrol-2-yl)ethan-1-one2-acetylpyrrole1072-83-9CC(=O)C1=CC=CN1InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3IGJQUJNPMOYEJY-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 ketonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAromatic heteromonocyclic compoundsAzacyclic compoundsHeteroaromatic compoundsHydrocarbon derivativesOrganic oxidesOrganonitrogen compoundsOrganopnictogen compoundsSubstituted pyrrolesAromatic heteromonocyclic compoundAryl alkyl ketoneAzacycleHeteroaromatic compoundHydrocarbon derivativeOrganic nitrogen compoundOrganic oxideOrganoheterocyclic compoundOrganonitrogen compoundOrganopnictogen compoundPyrroleSubstituted pyrrolearomatic ketonemethyl ketonepyrroleslogp0.82logs0.40solubility2.74e+02 g/llogp0.53pka_strongest_acidic14.06pka_strongest_basic-7.8iupac1-(1H-pyrrol-2-yl)ethan-1-oneaverage_mass109.1259mono_mass109.052763851smilesCC(=O)C1=CC=CN1formulaC6H7NOinchiInChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3inchikeyIGJQUJNPMOYEJY-UHFFFAOYSA-Npolar_surface_area32.86refractivity31.1polarizability11.32rotatable_bond_count1acceptor_count1donor_count1physiological_charge0formal_charge0Specdb::NmrOneD3783Specdb::NmrOneD4042Specdb::EiMs1532Specdb::CMs17622Specdb::CMs174601Specdb::MsIr7024Specdb::MsIr7025Specdb::MsIr7026Specdb::MsMs103962Specdb::MsMs103963Specdb::MsMs103964Specdb::MsMs170130Specdb::MsMs170131Specdb::MsMs170132Specdb::MsMs2325156Specdb::MsMs2325157Specdb::MsMs2325158Specdb::MsMs2610056Specdb::MsMs2610057Specdb::MsMs2610058Black teaType 1Green teaType 1Herbal teaType 1Red teaType 1TeaType 1specificCamellia sinensis4442breadnutwalnut