1.0 2010-04-08 22:08:01 UTC 2025-11-18 23:09:01 UTC FDB008303 2,4-Pentanedione Isolated from ethereal oil of Pinus sylvestris (Scotch pine). 2,4-Pentanedione is found in papaya. 2,4-Dioxopentane 2,4-Pentadione 2,4-Pentandione 4-Hydroxy-3-penten-2-one ACAC Acetoacetone Acetyl 2-propanone Acetyl acetone Acetyl-2-propanone Acetyl-acetone Acetylacetone Benzil-related compound, 44 CH3-CO-CH2-CO-CH3 CH3COCH2COCH3 Diacetylmethane Hacac Pentan-2,4-dione Pentane-2,4-dione Pentanedione Pentanedione-2,4 C5H8O2 100.1158 100.0524295 pentane-2,4-dione acetylacetone 123-54-6 CC(=O)CC(C)=O InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 YRKCREAYFQTBPV-UHFFFAOYSA-N belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Beta-diketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Ketones Organic oxides 1,3-diketone Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide Oxygenated hydrocarbons a small molecule beta-diketone Liquid logp -0.20 ALOGPS logs 0.15 ALOGPS solubility 1.40e+02 g/l ALOGPS melting_point -23 oC logp 0.33 ChemAxon pka_strongest_acidic 8.51 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac pentane-2,4-dione ChemAxon average_mass 100.1158 ChemAxon mono_mass 100.0524295 ChemAxon smiles CC(=O)CC(C)=O ChemAxon formula C5H8O2 ChemAxon inchi InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 ChemAxon inchikey YRKCREAYFQTBPV-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 26.09 ChemAxon polarizability 10.33 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4797 Specdb::MsIr 4798 Specdb::CMs 20132 Specdb::CMs 26843 Specdb::CMs 27117 Specdb::CMs 27282 Specdb::CMs 27792 Specdb::CMs 28535 Specdb::CMs 29846 Specdb::CMs 100915 Specdb::CMs 100916 Specdb::CMs 100917 Specdb::CMs 100918 Specdb::CMs 100919 Specdb::CMs 100920 Specdb::CMs 171510 Specdb::NmrOneD 19562 Specdb::NmrOneD 19563 Specdb::NmrOneD 19564 Specdb::NmrOneD 19565 Specdb::NmrOneD 19566 Specdb::NmrOneD 19567 Specdb::NmrOneD 19568 Specdb::NmrOneD 19569 Specdb::NmrOneD 19570 Specdb::NmrOneD 19571 Specdb::NmrOneD 19572 Specdb::NmrOneD 19573 Specdb::NmrOneD 19574 Specdb::NmrOneD 19575 Specdb::NmrOneD 19576 Specdb::NmrOneD 19577 Specdb::NmrOneD 19578 Specdb::NmrOneD 19579 Specdb::NmrOneD 19580 Specdb::NmrOneD 19581 Specdb::MsMs 45972 Specdb::MsMs 45973 Specdb::MsMs 45974 Specdb::MsMs 162882 Specdb::MsMs 162883 Specdb::MsMs 162884 Specdb::MsMs 2717916 Specdb::MsMs 2717917 Specdb::MsMs 2717918 Specdb::MsMs 2964036 Specdb::MsMs 2964037 Specdb::MsMs 2964038 HMDB31648 14750 #<Reference:0x000055ce32207988> #<Reference:0x000055ce322077a8> #<Reference:0x000055ce322075a0> #<Reference:0x000055ce32207398> #<Reference:0x000055ce32207140> #<Reference:0x000055ce32206f10> Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus Papaya Type 1 specific Carica papaya 3649