1.0 2010-04-08 22:15:32 UTC 2015-07-21 06:51:14 UTC FDB021199 1-(2-Furanyl)-1,3-butanedione Listed in the EAFUS Food Additive Database (Jan 2001) but with no current reported use 1-(2-Furyl)-1,3-butanedione, 8CI 1-(2-FURYL)-2,3-BUTANEDIONE 1,3-Butanedione, 1-(2-furanyl)- 2-furoylacetone C8H8O3 152.1473 152.047344122 1-(furan-2-yl)butane-1,3-dione 1-(furan-2-yl)butane-1,3-dione 25790-35-6 CC(=O)CC(=O)C1=CC=CO1 InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3 GPYKJDYMMUIUFG-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 Beta-diketones Furans Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds 1,3-dicarbonyl compound 1,3-diketone Aromatic heteromonocyclic compound Aryl alkyl ketone Furan Heteroaromatic compound Hydrocarbon derivative Organic oxide Organoheterocyclic compound Oxacycle logp 0.75 ALOGPS logs -1.08 ALOGPS solubility 1.27e+01 g/l ALOGPS logp 0.81 ChemAxon pka_strongest_acidic 7.74 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 1-(furan-2-yl)butane-1,3-dione ChemAxon average_mass 152.1473 ChemAxon mono_mass 152.047344122 ChemAxon smiles CC(=O)CC(=O)C1=CC=CO1 ChemAxon formula C8H8O3 ChemAxon inchi InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3 ChemAxon inchikey GPYKJDYMMUIUFG-UHFFFAOYSA-N ChemAxon polar_surface_area 47.28 ChemAxon refractivity 38.75 ChemAxon polarizability 14.8 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22601 Specdb::CMs 173945 Specdb::MsIr 9182 Specdb::MsIr 9183 Specdb::NmrOneD 46022 Specdb::NmrOneD 46023 Specdb::NmrOneD 46024 Specdb::NmrOneD 46025 Specdb::NmrOneD 46026 Specdb::NmrOneD 46027 Specdb::NmrOneD 46028 Specdb::NmrOneD 46029 Specdb::NmrOneD 46030 Specdb::NmrOneD 46031 Specdb::NmrOneD 46032 Specdb::NmrOneD 46033 Specdb::NmrOneD 46034 Specdb::NmrOneD 46035 Specdb::NmrOneD 46036 Specdb::NmrOneD 46037 Specdb::NmrOneD 46038 Specdb::NmrOneD 46039 Specdb::NmrOneD 46040 Specdb::NmrOneD 46041 Specdb::MsMs 57531 Specdb::MsMs 57532 Specdb::MsMs 57533 Specdb::MsMs 113226 Specdb::MsMs 113227 Specdb::MsMs 113228 Specdb::MsMs 2793167 Specdb::MsMs 2793168 Specdb::MsMs 2793169 Specdb::MsMs 2916635 Specdb::MsMs 2916636 Specdb::MsMs 2916637 HMDB41283 #<Reference:0x000055ce31cd0b68>