1.02010-04-08 22:14:16 UTC2019-11-26 03:17:22 UTCFDB0193093,5,5-Trimethyl-1,2-cyclopentanedioneAroma constituent of roasted Arabica coffee beans. 3,5,5-Trimethyl-1,2-cyclopentanedione is found in coffee and coffee products.2-hydroxy-3,5,5-trimethyl-2-cyclo-pentenone2-Hydroxy-3,5,5-trimethyl-2-cyclopenten-1-one, 9CIC8H12O2140.1797140.0837296283,3,5-trimethylcyclopentane-1,2-dione3,3,5-trimethylcyclopentane-1,2-dione53263-56-2CC1CC(C)(C)C(=O)C1=OInChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h5H,4H2,1-3H3GGXVKCBZJYLSCZ-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.Cyclic ketonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic homomonocyclic compoundsHydrocarbon derivativesOrganic oxidesAliphatic homomonocyclic compoundCyclic ketoneHydrocarbon derivativeOrganic oxidelogp1.38logs-1.37solubility6.03e+00 g/lmelting_pointMp 87-88°logp2.53pka_strongest_acidic16.57pka_strongest_basic-8.7iupac3,3,5-trimethylcyclopentane-1,2-dioneaverage_mass140.1797mono_mass140.083729628smilesCC1CC(C)(C)C(=O)C1=OformulaC8H12O2inchiInChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h5H,4H2,1-3H3inchikeyGGXVKCBZJYLSCZ-UHFFFAOYSA-Npolar_surface_area34.14refractivity38.04polarizability15.05rotatable_bond_count0acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::MsIr8270Specdb::MsIr8271Specdb::CMs19345Specdb::CMs153261Specdb::NmrOneD34562Specdb::NmrOneD34563Specdb::NmrOneD34564Specdb::NmrOneD34565Specdb::NmrOneD34566Specdb::NmrOneD34567Specdb::NmrOneD34568Specdb::NmrOneD34569Specdb::NmrOneD34570Specdb::NmrOneD34571Specdb::NmrOneD34572Specdb::NmrOneD34573Specdb::NmrOneD34574Specdb::NmrOneD34575Specdb::NmrOneD34576Specdb::NmrOneD34577Specdb::NmrOneD34578Specdb::NmrOneD34579Specdb::NmrOneD34580Specdb::NmrOneD34581Specdb::MsMs103659Specdb::MsMs103660Specdb::MsMs103661Specdb::MsMs169767Specdb::MsMs169768Specdb::MsMs169769Specdb::MsMs2448533Specdb::MsMs2448534Specdb::MsMs2448535Specdb::MsMs2486397Specdb::MsMs2486398Specdb::MsMs2486399HMDB39680#<Reference:0x0000555675f17a18>Arabica coffeeType 1specificCoffea arabica13443Coffee and coffee productsUnknowngenericRobusta coffeeType 1specificCoffea canephora49390