1.0 2010-04-08 22:14:51 UTC 2018-05-29 01:45:24 UTC FDB020184 1-(2-Furanyl)-1-octanone Thermal degradation product of laminated polyethylene terephthalate food packaging materials 1-(2-Furyl)-1-octanone 1-Octanone, 1-(2-furanyl)- 2-Octanoylfuran Furan, 2-octanoyl C12H18O2 194.2701 194.13067982 1-(furan-2-yl)octan-1-one 1-(furan-2-yl)octan-1-one 5456-77-9 CCCCCCCC(=O)C1=CC=CO1 InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3 OQMUCISCOICEGC-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 3.84 ALOGPS logs -3.78 ALOGPS solubility 3.19e-02 g/l ALOGPS logp 3.51 ChemAxon pka_strongest_acidic 15.42 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 1-(furan-2-yl)octan-1-one ChemAxon average_mass 194.2701 ChemAxon mono_mass 194.13067982 ChemAxon smiles CCCCCCCC(=O)C1=CC=CO1 ChemAxon formula C12H18O2 ChemAxon inchi InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3 ChemAxon inchikey OQMUCISCOICEGC-UHFFFAOYSA-N ChemAxon polar_surface_area 30.21 ChemAxon refractivity 56.48 ChemAxon polarizability 23.08 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11075 Specdb::CMs 28892 Specdb::CMs 102148 Specdb::CMs 134083 Specdb::CMs 141817 Specdb::MsIr 8964 Specdb::MsIr 8965 Specdb::MsMs 290428 Specdb::MsMs 290429 Specdb::MsMs 290430 Specdb::MsMs 330100 Specdb::MsMs 330101 Specdb::MsMs 330102 Specdb::MsMs 2785549 Specdb::MsMs 2785550 Specdb::MsMs 2785551 Specdb::MsMs 2924197 Specdb::MsMs 2924198 Specdb::MsMs 2924199 HMDB40439 #<Reference:0x000055ce31f99160>