1.0 2010-04-08 22:07:55 UTC 2019-11-26 03:02:05 UTC FDB008098 1-Hydroxy-2-butanone Constituent of coffee and various edible mushrooms. Flavouring ingredient. 1-Hydroxy-2-butanone is found in mushrooms and coffee and coffee products. 1-Hydroxybutan-2-one 1-Hydroxybutanone 2-Butanone, 1-hydroxy- 2-Oxo-1-butanol 2-Oxobutanol Ethyl hydroxymethyl ketone FEMA 3173 C4H8O2 88.1051 88.0524295 1-hydroxybutan-2-one 2-butanone, 1-hydroxy- 5077-67-8 CCC(=O)CO InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 GFAZHVHNLUBROE-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 ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Primary alcohols Alcohol Aliphatic acyclic compound Alpha-hydroxy ketone Hydrocarbon derivative Organic oxide Primary alcohol a small molecule logp -0.30 ALOGPS logs 0.81 ALOGPS solubility 5.69e+02 g/l ALOGPS logp -0.01 ChemAxon pka_strongest_acidic 13.87 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 1-hydroxybutan-2-one ChemAxon average_mass 88.1051 ChemAxon mono_mass 88.0524295 ChemAxon smiles CCC(=O)CO ChemAxon formula C4H8O2 ChemAxon inchi InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 ChemAxon inchikey GFAZHVHNLUBROE-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 22.52 ChemAxon polarizability 9.17 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23470 Specdb::CMs 42508 Specdb::CMs 135651 Specdb::CMs 143385 Specdb::MsMs 103653 Specdb::MsMs 103654 Specdb::MsMs 103655 Specdb::MsMs 169755 Specdb::MsMs 169756 Specdb::MsMs 169757 Specdb::MsMs 3050210 Specdb::MsMs 3050211 Specdb::MsMs 3050212 Specdb::MsMs 3119827 Specdb::MsMs 3119828 Specdb::MsMs 3119829 Specdb::MsIr 4543 Specdb::MsIr 4544 Specdb::MsIr 4545 Specdb::NmrOneD 164309 Specdb::NmrOneD 164310 Specdb::NmrOneD 164311 Specdb::NmrOneD 164312 Specdb::NmrOneD 164313 Specdb::NmrOneD 164314 Specdb::NmrOneD 164315 Specdb::NmrOneD 164316 Specdb::NmrOneD 164317 Specdb::NmrOneD 164318 Specdb::NmrOneD 164319 Specdb::NmrOneD 164320 Specdb::NmrOneD 164321 Specdb::NmrOneD 164322 Specdb::NmrOneD 164323 Specdb::NmrOneD 164324 Specdb::NmrOneD 164325 Specdb::NmrOneD 164326 Specdb::NmrOneD 164327 Specdb::NmrOneD 164328 HMDB31507 #<Reference:0x000055ce306a8f20> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322 Robusta coffee Type 1 specific Coffea canephora 49390 butterscotch coffee grain malt musty sweet