1.0 2010-04-08 22:07:59 UTC 2020-02-24 19:10:51 UTC FDB008229 2,3-Pentanedione 2,3-Pentanedione is a flavouring ingredient. It is found in many foods, some of which are coffee and coffee products, milk and milk products, tea, and fruits. 2,3-Pentadione 2,3-pentandione 2,3-pentane-dione 23-PENTANEDIONE Acetyl propionyl Acetylpropionyl Acetylpropionyl (van) Benzil-related compound, 43 CH3C(O)C(O)C2H5 Ethyl methyl diketone FEMA 2841 Pentan-2,3-dione pentane-2,3-dione C5H8O2 100.1158 100.0524295 pentane-2,3-dione acetyl propionyl 600-14-6 CCC(=O)C(C)=O InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 TZMFJUDUGYTVRY-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 a small molecule alpha-diketone methyl ketone logp 0.33 ALOGPS logs -0.23 ALOGPS solubility 5.90e+01 g/l ALOGPS melting_point Mp -52° logp 1.1 ChemAxon pka_strongest_acidic 16.16 ChemAxon pka_strongest_basic -8.4 ChemAxon iupac pentane-2,3-dione ChemAxon average_mass 100.1158 ChemAxon mono_mass 100.0524295 ChemAxon smiles CCC(=O)C(C)=O ChemAxon formula C5H8O2 ChemAxon inchi InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 ChemAxon inchikey TZMFJUDUGYTVRY-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 26.17 ChemAxon polarizability 10.3 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 4502 Specdb::NmrOneD 4628 Specdb::NmrOneD 19422 Specdb::NmrOneD 19423 Specdb::NmrOneD 19424 Specdb::NmrOneD 19425 Specdb::NmrOneD 19426 Specdb::NmrOneD 19427 Specdb::NmrOneD 19428 Specdb::NmrOneD 19429 Specdb::NmrOneD 19430 Specdb::NmrOneD 19431 Specdb::NmrOneD 19432 Specdb::NmrOneD 19433 Specdb::NmrOneD 19434 Specdb::NmrOneD 19435 Specdb::NmrOneD 19436 Specdb::NmrOneD 19437 Specdb::NmrOneD 19438 Specdb::NmrOneD 19439 Specdb::NmrOneD 19440 Specdb::NmrOneD 19441 Specdb::MsIr 4701 Specdb::MsIr 4702 Specdb::CMs 2992 Specdb::CMs 28534 Specdb::CMs 100878 Specdb::CMs 170572 Specdb::MsMs 75210 Specdb::MsMs 75211 Specdb::MsMs 75212 Specdb::MsMs 134805 Specdb::MsMs 134806 Specdb::MsMs 134807 Specdb::MsMs 2798534 Specdb::MsMs 2798535 Specdb::MsMs 2798536 Specdb::MsMs 2883440 Specdb::MsMs 2883441 Specdb::MsMs 2883442 HMDB31598 52774 #<Reference:0x000055ce32627ba8> Arabica coffee Type 1 specific Coffea arabica 13443 Beer Type 2 specific 0.001 0.001 0.001 mg/100 g Black tea Type 1 Blackberry Type 1 specific Rubus Breakfast cereal Type 2 specific Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Cereals and cereal products Unknown generic Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Coffee and coffee products Unknown generic Corn Type 1 specific Zea mays 4577 0.0 0.0 0.0 mg/L Evergreen blackberry Type 1 specific Rubus laciniatus Fruits Unknown generic Green bean Type 1 specific Phaseolus vulgaris 3885 Green tea Type 1 Herbal tea Type 1 Milk and milk products Unknown generic Nuts Unknown generic Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Taco Type 2 specific 0.0 0.0 0.0 mg/100 g Tamarind Type 1 specific Tamarindus indica 58860 Tea Type 1 specific Camellia sinensis 4442 Tortilla Type 2 specific Tortilla chip Type 2 specific butter caramel cheese cream creamy nutty pungent sweet