1.02010-04-08 22:07:55 UTC2019-11-26 03:02:05 UTCFDB0080981-Hydroxy-2-butanoneConstituent of coffee and various edible mushrooms. Flavouring ingredient. 1-Hydroxy-2-butanone is found in mushrooms and coffee and coffee products.1-Hydroxybutan-2-one1-Hydroxybutanone2-Butanone, 1-hydroxy-2-Oxo-1-butanol2-OxobutanolEthyl hydroxymethyl ketoneFEMA 3173C4H8O288.105188.05242951-hydroxybutan-2-one2-butanone, 1-hydroxy-5077-67-8CCC(=O)COInChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3GFAZHVHNLUBROE-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group.Alpha-hydroxy ketonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic acyclic compoundsHydrocarbon derivativesOrganic oxidesPrimary alcoholsAlcoholAliphatic acyclic compoundAlpha-hydroxy ketoneHydrocarbon derivativeOrganic oxidePrimary alcohola small moleculelogp-0.30logs0.81solubility5.69e+02 g/llogp-0.01pka_strongest_acidic13.87pka_strongest_basic-3.3iupac1-hydroxybutan-2-oneaverage_mass88.1051mono_mass88.0524295smilesCCC(=O)COformulaC4H8O2inchiInChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3inchikeyGFAZHVHNLUBROE-UHFFFAOYSA-Npolar_surface_area37.3refractivity22.52polarizability9.17rotatable_bond_count2acceptor_count2donor_count1physiological_charge0formal_charge0Specdb::MsIr4543Specdb::MsIr4544Specdb::MsIr4545Specdb::CMs23470Specdb::CMs42508Specdb::CMs135651Specdb::CMs143385Specdb::NmrOneD164309Specdb::NmrOneD164310Specdb::NmrOneD164311Specdb::NmrOneD164312Specdb::NmrOneD164313Specdb::NmrOneD164314Specdb::NmrOneD164315Specdb::NmrOneD164316Specdb::NmrOneD164317Specdb::NmrOneD164318Specdb::NmrOneD164319Specdb::NmrOneD164320Specdb::NmrOneD164321Specdb::NmrOneD164322Specdb::NmrOneD164323Specdb::NmrOneD164324Specdb::NmrOneD164325Specdb::NmrOneD164326Specdb::NmrOneD164327Specdb::NmrOneD164328Specdb::MsMs103653Specdb::MsMs103654Specdb::MsMs103655Specdb::MsMs169755Specdb::MsMs169756Specdb::MsMs169757Specdb::MsMs3050210Specdb::MsMs3050211Specdb::MsMs3050212Specdb::MsMs3119827Specdb::MsMs3119828Specdb::MsMs3119829HMDB31507#<Reference:0x0000555675eec6b0>Arabica coffeeType 1specificCoffea arabica13443Coffee and coffee productsUnknowngenericCommon mushroomType 1specificAgaricus bisporus5341MushroomsUnknowngenericOyster mushroomType 1specificPleurotus ostreatus5322Robusta coffeeType 1specificCoffea canephora49390butterscotchcoffeegrainmaltmustysweet