1.0 2010-04-08 22:10:43 UTC 2019-11-26 03:08:27 UTC FDB013455 3-Methyl-2,4-nonanedione 3-Methyl-2,4-nonanedione is the major contributor to light-induced flavouring reversion in soybean oil and to off-flavouring development in dried parsley and spinach. It is found in green tea aroma, fats and oils. 3-methyl-2,4-nonandione 3-methylnonane-2,4-dione 3-Octylpentane-2,4-dione C10H18O2 170.2487 170.13067982 3-methylnonane-2,4-dione 3-methylnonane-2,4-dione 113486-29-6 CCCCCC(=O)C(C)C(C)=O InChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3 BGVBGAIWXAXBLP-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 logp 2.76 ALOGPS logs -2.11 ALOGPS solubility 1.32e+00 g/l ALOGPS logp 2.91 ChemAxon pka_strongest_acidic 9.61 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 3-methylnonane-2,4-dione ChemAxon average_mass 170.2487 ChemAxon mono_mass 170.13067982 ChemAxon smiles CCCCCC(=O)C(C)C(C)=O ChemAxon formula C10H18O2 ChemAxon inchi InChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3 ChemAxon inchikey BGVBGAIWXAXBLP-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 49.09 ChemAxon polarizability 19.97 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6711 Specdb::MsIr 6712 Specdb::CMs 23908 Specdb::CMs 132779 Specdb::CMs 140513 Specdb::MsMs 64413 Specdb::MsMs 64414 Specdb::MsMs 64415 Specdb::MsMs 121557 Specdb::MsMs 121558 Specdb::MsMs 121559 Specdb::MsMs 2810627 Specdb::MsMs 2810628 Specdb::MsMs 2810629 Specdb::MsMs 2895370 Specdb::MsMs 2895371 Specdb::MsMs 2895372 HMDB34880 #<Reference:0x000055ce32d2ae78> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 burnt caramel fruit fruity straw