1.0 2010-04-08 22:09:21 UTC 2019-11-26 03:04:16 UTC FDB010903 alpha-Furyl methyl diketone Constituent of coffee aroma. alpha-Furyl methyl diketone is found in coffee and coffee products. 1-(2-Furanyl)-1,2-propanedione 1-(2-furyl)-1,2-propanedione 1-(2-Furyl)propane-1,2-dione 1,2-Propanedione, 1-(2-furanyl)- a-Furyl methyl diketone C7H6O3 138.1207 138.031694058 1-(furan-2-yl)propane-1,2-dione 1-(furan-2-yl)propane-1,2-dione 1438-92-2 CC(=O)C(=O)C1=CC=CO1 InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3 JXZJRYDTSDCGLO-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. Aryl ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic heteromonocyclic compounds Alpha-diketones Furans Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Alpha-diketone Aromatic heteromonocyclic compound Aryl ketone Furan Heteroaromatic compound Hydrocarbon derivative Organic oxide Organoheterocyclic compound Oxacycle logp 0.66 ALOGPS logs -1.06 ALOGPS solubility 1.19e+01 g/l ALOGPS melting_point Mp 60-61° logp 0.88 ChemAxon pka_strongest_acidic 16.51 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 1-(furan-2-yl)propane-1,2-dione ChemAxon average_mass 138.1207 ChemAxon mono_mass 138.031694058 ChemAxon smiles CC(=O)C(=O)C1=CC=CO1 ChemAxon formula C7H6O3 ChemAxon inchi InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3 ChemAxon inchikey JXZJRYDTSDCGLO-UHFFFAOYSA-N ChemAxon polar_surface_area 47.28 ChemAxon refractivity 34.2 ChemAxon polarizability 13.05 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24253 Specdb::CMs 171092 Specdb::MsIr 5790 Specdb::MsIr 5791 Specdb::NmrOneD 116638 Specdb::NmrOneD 116639 Specdb::NmrOneD 116640 Specdb::NmrOneD 116641 Specdb::NmrOneD 116642 Specdb::NmrOneD 116643 Specdb::NmrOneD 116644 Specdb::NmrOneD 116645 Specdb::NmrOneD 116646 Specdb::NmrOneD 116647 Specdb::NmrOneD 116648 Specdb::NmrOneD 116649 Specdb::NmrOneD 116650 Specdb::NmrOneD 116651 Specdb::NmrOneD 116652 Specdb::NmrOneD 116653 Specdb::NmrOneD 116654 Specdb::NmrOneD 116655 Specdb::NmrOneD 116656 Specdb::NmrOneD 116657 Specdb::MsMs 67176 Specdb::MsMs 67177 Specdb::MsMs 67178 Specdb::MsMs 124926 Specdb::MsMs 124927 Specdb::MsMs 124928 Specdb::MsMs 2390296 Specdb::MsMs 2390297 Specdb::MsMs 2390298 Specdb::MsMs 2576145 Specdb::MsMs 2576146 Specdb::MsMs 2576147 HMDB32920 #<Reference:0x000055ce31e46150> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390