1.0 2010-04-08 22:14:16 UTC 2025-11-19 02:18:53 UTC FDB019309 3,5,5-Trimethyl-1,2-cyclopentanedione Aroma 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-pentenone 2-Hydroxy-3,5,5-trimethyl-2-cyclopenten-1-one, 9CI C8H12O2 140.1797 140.083729628 3,3,5-trimethylcyclopentane-1,2-dione 3,3,5-trimethylcyclopentane-1,2-dione 53263-56-2 CC1CC(C)(C)C(=O)C1=O InChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h5H,4H2,1-3H3 GGXVKCBZJYLSCZ-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 ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclic ketone Hydrocarbon derivative Organic oxide logp 1.38 ALOGPS logs -1.37 ALOGPS solubility 6.03e+00 g/l ALOGPS melting_point Mp 87-88° logp 2.53 ChemAxon pka_strongest_acidic 16.57 ChemAxon pka_strongest_basic -8.7 ChemAxon iupac 3,3,5-trimethylcyclopentane-1,2-dione ChemAxon average_mass 140.1797 ChemAxon mono_mass 140.083729628 ChemAxon smiles CC1CC(C)(C)C(=O)C1=O ChemAxon formula C8H12O2 ChemAxon inchi InChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h5H,4H2,1-3H3 ChemAxon inchikey GGXVKCBZJYLSCZ-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 38.04 ChemAxon polarizability 15.05 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19345 Specdb::CMs 153261 Specdb::MsMs 103659 Specdb::MsMs 103660 Specdb::MsMs 103661 Specdb::MsMs 169767 Specdb::MsMs 169768 Specdb::MsMs 169769 Specdb::MsMs 2448533 Specdb::MsMs 2448534 Specdb::MsMs 2448535 Specdb::MsMs 2486397 Specdb::MsMs 2486398 Specdb::MsMs 2486399 Specdb::MsIr 8270 Specdb::MsIr 8271 Specdb::NmrOneD 34562 Specdb::NmrOneD 34563 Specdb::NmrOneD 34564 Specdb::NmrOneD 34565 Specdb::NmrOneD 34566 Specdb::NmrOneD 34567 Specdb::NmrOneD 34568 Specdb::NmrOneD 34569 Specdb::NmrOneD 34570 Specdb::NmrOneD 34571 Specdb::NmrOneD 34572 Specdb::NmrOneD 34573 Specdb::NmrOneD 34574 Specdb::NmrOneD 34575 Specdb::NmrOneD 34576 Specdb::NmrOneD 34577 Specdb::NmrOneD 34578 Specdb::NmrOneD 34579 Specdb::NmrOneD 34580 Specdb::NmrOneD 34581 HMDB39680 #<Reference:0x000055ce32b70b28> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390