1.0 2010-04-08 22:07:54 UTC 2025-11-18 23:06:16 UTC FDB008049 2,3-Heptanedione Flavour ingredient. Found in tomato, beer, rum, soybean, mushroom and shoyn 2,3-Dioxoheptane Acetyl pentanoyl Acetyl valeryl Benzil-related compound, 47 FEMA 2543 Valerylacetyl C7H12O2 128.169 128.083729628 heptane-2,3-dione heptane-2,3-dione 96-04-8 CCCCC(=O)C(C)=O InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3 FJPGAMCQJNLTJC-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 logp 1.48 ALOGPS logs -1.34 ALOGPS solubility 5.83e+00 g/l ALOGPS logp 1.99 ChemAxon pka_strongest_acidic 16.22 ChemAxon pka_strongest_basic -8.4 ChemAxon iupac heptane-2,3-dione ChemAxon average_mass 128.169 ChemAxon mono_mass 128.083729628 ChemAxon smiles CCCCC(=O)C(C)=O ChemAxon formula C7H12O2 ChemAxon inchi InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3 ChemAxon inchikey FJPGAMCQJNLTJC-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 35.37 ChemAxon polarizability 14.32 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1703 Specdb::MsIr 4485 Specdb::MsIr 4486 Specdb::CMs 18174 Specdb::CMs 167548 Specdb::MsMs 59154 Specdb::MsMs 59155 Specdb::MsMs 59156 Specdb::MsMs 115218 Specdb::MsMs 115219 Specdb::MsMs 115220 Specdb::MsMs 3040267 Specdb::MsMs 3040268 Specdb::MsMs 3040269 Specdb::MsMs 3103217 Specdb::MsMs 3103218 Specdb::MsMs 3103219 Specdb::NmrOneD 4003 Specdb::NmrOneD 4290 Specdb::NmrOneD 18882 Specdb::NmrOneD 18883 Specdb::NmrOneD 18884 Specdb::NmrOneD 18885 Specdb::NmrOneD 18886 Specdb::NmrOneD 18887 Specdb::NmrOneD 18888 Specdb::NmrOneD 18889 Specdb::NmrOneD 18890 Specdb::NmrOneD 18891 Specdb::NmrOneD 18892 Specdb::NmrOneD 18893 Specdb::NmrOneD 18894 Specdb::NmrOneD 18895 Specdb::NmrOneD 18896 Specdb::NmrOneD 18897 Specdb::NmrOneD 18898 Specdb::NmrOneD 18899 Specdb::NmrOneD 18900 Specdb::NmrOneD 18901 HMDB31476 #<Reference:0x000055ce32fea500> Alcoholic beverages Unknown generic Common mushroom Type 1 specific Agaricus bisporus 5341 Garden tomato Type 1 specific Solanum lycopersicum 4081 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322 Pulses Unknown generic butter cheese oily