1.0 2010-04-08 22:14:15 UTC 2019-11-26 03:17:22 UTC FDB019280 3-Propyl-1,2-cyclopentanedione Aroma constituent of Arabica coffee. 3-Propyl-1,2-cyclopentanedione is found in coffee and coffee products. 2-Cyclopenten-1-one, 2-hydroxy-3-propyl 2-Hydroxy-3-propyl-2-cyclopenten-1-one, 9CI C8H12O2 140.1797 140.083729628 3-propylcyclopentane-1,2-dione 3-propylcyclopentane-1,2-dione 25684-04-2 CCCC1CCC(=O)C1=O InChI=1S/C8H12O2/c1-2-3-6-4-5-7(9)8(6)10/h6H,2-5H2,1H3 QBJXYRWUKSOXQY-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 1.57 ALOGPS logs -1.30 ALOGPS solubility 7.07e+00 g/l ALOGPS melting_point Mp 56-57° logp 2.32 ChemAxon pka_strongest_acidic 16.16 ChemAxon pka_strongest_basic -8.6 ChemAxon iupac 3-propylcyclopentane-1,2-dione ChemAxon average_mass 140.1797 ChemAxon mono_mass 140.083729628 ChemAxon smiles CCCC1CCC(=O)C1=O ChemAxon formula C8H12O2 ChemAxon inchi InChI=1S/C8H12O2/c1-2-3-6-4-5-7(9)8(6)10/h6H,2-5H2,1H3 ChemAxon inchikey QBJXYRWUKSOXQY-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 38.17 ChemAxon polarizability 15.28 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17545 Specdb::CMs 146538 Specdb::MsIr 8221 Specdb::MsIr 8222 Specdb::MsMs 54312 Specdb::MsMs 54313 Specdb::MsMs 54314 Specdb::MsMs 160104 Specdb::MsMs 160105 Specdb::MsMs 160106 Specdb::MsMs 2271735 Specdb::MsMs 2271736 Specdb::MsMs 2271737 Specdb::MsMs 3067769 Specdb::MsMs 3067770 Specdb::MsMs 3067771 Specdb::NmrOneD 34122 Specdb::NmrOneD 34123 Specdb::NmrOneD 34124 Specdb::NmrOneD 34125 Specdb::NmrOneD 34126 Specdb::NmrOneD 34127 Specdb::NmrOneD 34128 Specdb::NmrOneD 34129 Specdb::NmrOneD 34130 Specdb::NmrOneD 34131 Specdb::NmrOneD 34132 Specdb::NmrOneD 34133 Specdb::NmrOneD 34134 Specdb::NmrOneD 34135 Specdb::NmrOneD 34136 Specdb::NmrOneD 34137 Specdb::NmrOneD 34138 Specdb::NmrOneD 34139 Specdb::NmrOneD 34140 Specdb::NmrOneD 34141 HMDB39651 #<Reference:0x000055ce32d40e30> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390