1.02010-04-08 22:14:15 UTC2019-11-26 03:17:22 UTCFDB0192812-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-oneAroma constituent of roasted Arabica coffee beans as mixed cis- and trans- isomers. Flavouring agent. 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one is found in coffee and coffee products.C8H12O2140.1797140.0837296282-hydroxy-3,4,5-trimethylcyclopent-2-en-1-one2-hydroxy-3,4,5-trimethylcyclopent-2-en-1-one109682-87-3CC1C(C)C(=O)C(O)=C1CInChI=1S/C8H12O2/c1-4-5(2)7(9)8(10)6(4)3/h4-5,10H,1-3H3RMXYMRMUZJILGN-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 compoundsEnolsHydrocarbon derivativesOrganic oxidesAliphatic homomonocyclic compoundCyclic ketoneEnolHydrocarbon derivativeOrganic oxidelogp0.62logs-0.72solubility2.65e+01 g/llogp1.6pka_strongest_acidic9.42pka_strongest_basic-3.6iupac2-hydroxy-3,4,5-trimethylcyclopent-2-en-1-oneaverage_mass140.1797mono_mass140.083729628smilesCC1C(C)C(=O)C(O)=C1CformulaC8H12O2inchiInChI=1S/C8H12O2/c1-4-5(2)7(9)8(10)6(4)3/h4-5,10H,1-3H3inchikeyRMXYMRMUZJILGN-UHFFFAOYSA-Npolar_surface_area37.3refractivity40.11polarizability15.32rotatable_bond_count0acceptor_count2donor_count1physiological_charge0formal_charge0Specdb::CMs23677Specdb::CMs46506Specdb::CMs163209Specdb::NmrOneD34142Specdb::NmrOneD34143Specdb::NmrOneD34144Specdb::NmrOneD34145Specdb::NmrOneD34146Specdb::NmrOneD34147Specdb::NmrOneD34148Specdb::NmrOneD34149Specdb::NmrOneD34150Specdb::NmrOneD34151Specdb::NmrOneD34152Specdb::NmrOneD34153Specdb::NmrOneD34154Specdb::NmrOneD34155Specdb::NmrOneD34156Specdb::NmrOneD34157Specdb::NmrOneD34158Specdb::NmrOneD34159Specdb::NmrOneD34160Specdb::NmrOneD34161Specdb::MsMs92985Specdb::MsMs92986Specdb::MsMs92987Specdb::MsMs156693Specdb::MsMs156694Specdb::MsMs156695Specdb::MsMs2701300Specdb::MsMs2701301Specdb::MsMs2701302Specdb::MsMs3007685Specdb::MsMs3007686Specdb::MsMs3007687HMDB39652#<Reference:0x00005556762c7618>Arabica coffeeType 1specificCoffea arabica13443Coffee and coffee productsUnknowngenericRobusta coffeeType 1specificCoffea canephora49390