1.0 2010-04-08 22:14:22 UTC 2019-11-26 03:17:30 UTC FDB019452 1-(2-Furanyl)-1-butanone Constituent of coffee aroma and cocoa butter. 1-(2-Furanyl)-1-butanone is found in cocoa and cocoa products and coffee and coffee products. 1-(2-furanil)butanone 1-(2-Furyl)-1-butanone 1-Butanone, 1-(2-furanyl)- 1(2-furyl) butanone 2-Butanoylfuran Propyl furyl ketone C8H10O2 138.1638 138.068079564 1-(furan-2-yl)butan-1-one 1-(furan-2-yl)butan-1-one 4208-57-5 CCCC(=O)C1=CC=CO1 InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3 GONWJZJNVDRECJ-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 Furans Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Aromatic heteromonocyclic compound Aryl alkyl ketone Furan Heteroaromatic compound Hydrocarbon derivative Organic oxide Organoheterocyclic compound Oxacycle logp 1.82 ALOGPS logs -1.53 ALOGPS solubility 4.09e+00 g/l ALOGPS logp 1.74 ChemAxon pka_strongest_acidic 15.61 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 1-(furan-2-yl)butan-1-one ChemAxon average_mass 138.1638 ChemAxon mono_mass 138.068079564 ChemAxon smiles CCCC(=O)C1=CC=CO1 ChemAxon formula C8H10O2 ChemAxon inchi InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3 ChemAxon inchikey GONWJZJNVDRECJ-UHFFFAOYSA-N ChemAxon polar_surface_area 30.21 ChemAxon refractivity 38.08 ChemAxon polarizability 15.07 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8346 Specdb::MsIr 8347 Specdb::CMs 15931 Specdb::CMs 28890 Specdb::CMs 102034 Specdb::CMs 172401 Specdb::MsMs 51645 Specdb::MsMs 51646 Specdb::MsMs 51647 Specdb::MsMs 175929 Specdb::MsMs 175930 Specdb::MsMs 175931 Specdb::MsMs 2334103 Specdb::MsMs 2334104 Specdb::MsMs 2334105 Specdb::MsMs 2627714 Specdb::MsMs 2627715 Specdb::MsMs 2627716 Specdb::NmrOneD 36022 Specdb::NmrOneD 36023 Specdb::NmrOneD 36024 Specdb::NmrOneD 36025 Specdb::NmrOneD 36026 Specdb::NmrOneD 36027 Specdb::NmrOneD 36028 Specdb::NmrOneD 36029 Specdb::NmrOneD 36030 Specdb::NmrOneD 36031 Specdb::NmrOneD 36032 Specdb::NmrOneD 36033 Specdb::NmrOneD 36034 Specdb::NmrOneD 36035 Specdb::NmrOneD 36036 Specdb::NmrOneD 36037 Specdb::NmrOneD 36038 Specdb::NmrOneD 36039 Specdb::NmrOneD 36040 Specdb::NmrOneD 36041 HMDB39802 #<Reference:0x000055ce323d2330> Arabica coffee Type 1 specific Coffea arabica 13443 Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 balsamic