1.0 2010-04-08 22:07:54 UTC 2015-07-20 22:17:59 UTC FDB008071 3,4-Hexanedione Flavouring ingredient 3,4-Hexandione Bipropionyl Diethyl diketone Dipropionyl FEMA 3168 C6H10O2 114.1424 114.068079564 hexane-3,4-dione 3,4-hexanedione 4437-51-8 CCC(=O)C(=O)CC InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3 KVFQMAZOBTXCAZ-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. Alpha-diketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alpha-diketone Hydrocarbon derivative Organic oxide Oxygenated hydrocarbons a small molecule Liquid logp 1.10 ALOGPS logs -0.57 ALOGPS solubility 3.07e+01 g/l ALOGPS melting_point Fp -10° logp 1.8 ChemAxon pka_strongest_acidic 16.54 ChemAxon pka_strongest_basic -8.5 ChemAxon iupac hexane-3,4-dione ChemAxon average_mass 114.1424 ChemAxon mono_mass 114.068079564 ChemAxon smiles CCC(=O)C(=O)CC ChemAxon formula C6H10O2 ChemAxon inchi InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3 ChemAxon inchikey KVFQMAZOBTXCAZ-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 30.79 ChemAxon polarizability 12.24 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17265 Specdb::CMs 27952 Specdb::CMs 28537 Specdb::CMs 100817 Specdb::CMs 100818 Specdb::CMs 156219 Specdb::MsIr 4517 Specdb::MsIr 4518 Specdb::NmrOneD 164149 Specdb::NmrOneD 164150 Specdb::NmrOneD 164151 Specdb::NmrOneD 164152 Specdb::NmrOneD 164153 Specdb::NmrOneD 164154 Specdb::NmrOneD 164155 Specdb::NmrOneD 164156 Specdb::NmrOneD 164157 Specdb::NmrOneD 164158 Specdb::NmrOneD 164159 Specdb::NmrOneD 164160 Specdb::NmrOneD 164161 Specdb::NmrOneD 164162 Specdb::NmrOneD 164163 Specdb::NmrOneD 164164 Specdb::NmrOneD 164165 Specdb::NmrOneD 164166 Specdb::NmrOneD 164167 Specdb::NmrOneD 164168 Specdb::MsMs 12821 Specdb::MsMs 12822 Specdb::MsMs 12823 Specdb::MsMs 19493 Specdb::MsMs 19494 Specdb::MsMs 19495 Specdb::MsMs 2668681 Specdb::MsMs 2668682 Specdb::MsMs 2668683 Specdb::MsMs 3013682 Specdb::MsMs 3013683 Specdb::MsMs 3013684 HMDB31492 #<Reference:0x000055ce316bb0e8> almond buttery caramel nutty toasted