1.02010-04-08 22:07:59 UTC2020-02-24 19:10:51 UTCFDB0082235-Methyl-2,3-hexanedioneConstituent of coffee and American potato chips. Flavour ingredient. 5-Methyl-2,3-hexanedione is found in coffee and coffee products and potato.2-Methylhexa-4,5-dione2,3-Hexanedione, 5-methyl-5-Methylhexane-2,3-dioneAcetyl isopentanoylAcetyl isovalerylAcetylisopentanoylAcetylisovalerylFEMA 3190Isobutyl methyl diketoneIsobutylmethylglyoxalC7H12O2128.169128.0837296285-methylhexane-2,3-dione2,3-hexanedione, 5-methyl-13706-86-0CC(C)CC(=O)C(C)=OInChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3PQCLJXVUAWLNSV-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-diketonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic acyclic compoundsHydrocarbon derivativesOrganic oxidesAliphatic acyclic compoundAlpha-diketoneHydrocarbon derivativeOrganic oxidelogp1.27logs-1.29solubility6.61e+00 g/llogp1.83pka_strongest_acidic16.25pka_strongest_basic-8.4iupac5-methylhexane-2,3-dioneaverage_mass128.169mono_mass128.083729628smilesCC(C)CC(=O)C(C)=OformulaC7H12O2inchiInChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3inchikeyPQCLJXVUAWLNSV-UHFFFAOYSA-Npolar_surface_area34.14refractivity35.32polarizability14.01rotatable_bond_count3acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::CMs13069Specdb::CMs162216Specdb::MsMs95073Specdb::MsMs95074Specdb::MsMs95075Specdb::MsMs159240Specdb::MsMs159241Specdb::MsMs159242Specdb::MsMs2279857Specdb::MsMs2279858Specdb::MsMs2279859Specdb::MsMs3089296Specdb::MsMs3089297Specdb::MsMs3089298Specdb::MsIr4689Specdb::MsIr4690Specdb::NmrOneD164809Specdb::NmrOneD164810Specdb::NmrOneD164811Specdb::NmrOneD164812Specdb::NmrOneD164813Specdb::NmrOneD164814Specdb::NmrOneD164815Specdb::NmrOneD164816Specdb::NmrOneD164817Specdb::NmrOneD164818Specdb::NmrOneD164819Specdb::NmrOneD164820Specdb::NmrOneD164821Specdb::NmrOneD164822Specdb::NmrOneD164823Specdb::NmrOneD164824Specdb::NmrOneD164825Specdb::NmrOneD164826Specdb::NmrOneD164827Specdb::NmrOneD164828HMDB31593#<Reference:0x000055567629a028>Arabica coffeeType 1specificCoffea arabica13443Coffee and coffee productsUnknowngenericPotatoType 1specificSolanum tuberosum4113Robusta coffeeType 1specificCoffea canephora49390brownbuttercreamyfruitysharpsweet