1.0 2010-04-08 22:07:57 UTC 2019-11-26 03:02:12 UTC FDB008172 4-Methyl-2,3-pentanedione 4-Methyl-2,3-pentanedione is a flavouring ingredient. It is found in many foods, some of which are alcoholic beverages, coffee and coffee products, crustaceans, and cereals and cereal products. 2,3-Pentanedione, 4-methyl- 4-methylpentane-2,3-dione Acetyl isobutyryl Acetylisobutyryl FEMA 2730 Isopropyl methyl diketone Isopropylmethylglyoxal Methyl isopropyl diketone C6H10O2 114.1424 114.068079564 4-methylpentane-2,3-dione 4-methylpentane-2,3-dione 7493-58-5 CC(C)C(=O)C(C)=O InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3 JENYBWHRLYZSSZ-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 logp 0.70 ALOGPS logs -0.67 ALOGPS solubility 2.42e+01 g/l ALOGPS logp 1.64 ChemAxon pka_strongest_acidic 16.21 ChemAxon pka_strongest_basic -8.5 ChemAxon iupac 4-methylpentane-2,3-dione ChemAxon average_mass 114.1424 ChemAxon mono_mass 114.068079564 ChemAxon smiles CC(C)C(=O)C(C)=O ChemAxon formula C6H10O2 ChemAxon inchi InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3 ChemAxon inchikey JENYBWHRLYZSSZ-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 30.74 ChemAxon polarizability 12.15 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17137 Specdb::CMs 163687 Specdb::MsMs 6677 Specdb::MsMs 6678 Specdb::MsMs 6679 Specdb::MsMs 13349 Specdb::MsMs 13350 Specdb::MsMs 13351 Specdb::MsMs 2425537 Specdb::MsMs 2425538 Specdb::MsMs 2425539 Specdb::MsMs 2510554 Specdb::MsMs 2510555 Specdb::MsMs 2510556 Specdb::MsIr 4628 Specdb::MsIr 4629 HMDB31559 #<Reference:0x000055ce31d03838> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Coffee and coffee products Unknown generic Crustaceans Unknown generic 6657 Robusta coffee Type 1 specific Coffea canephora 49390 buttery creamy fatty fruity sweet