1.0 2010-04-08 22:14:46 UTC 2019-11-26 03:18:24 UTC FDB020063 3,5,5-Trimethyl-3-cyclohexen-1-one Present in oil of saffron and kiwi fruit. 3,5,5-Trimethyl-3-cyclohexen-1-one is found in saffron, herbs and spices, and fruits. .beta-Isophorone β-isophorone β-phorone 3-Cyclohexen-1-one, 3,5,5-trimethyl- 3,5,5-trimethyl-3-cyclohexene-1-one 3,5,5-trimethylcyclohex-3-en-1-one 3,5,5-Trimethylcyclohex-3-enone b-Isophorone b-Phorone beta -Isophorone beta -Phorone Beta-isophorone beta-Phorone Crocusatin E C9H14O 138.2069 138.10446507 3,5,5-trimethylcyclohex-3-en-1-one 3,5,5-trimethylcyclohex-3-en-1-one 471-01-2 CC1=CC(C)(C)CC(=O)C1 InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3 LKOKKQDYMZUSCG-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Cyclohexenones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclohexenone Hydrocarbon derivative Organic oxide logp 1.72 ALOGPS logs -1.48 ALOGPS solubility 4.57e+00 g/l ALOGPS logp 1.96 ChemAxon pka_strongest_acidic 16.62 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 3,5,5-trimethylcyclohex-3-en-1-one ChemAxon average_mass 138.2069 ChemAxon mono_mass 138.10446507 ChemAxon smiles CC1=CC(C)(C)CC(=O)C1 ChemAxon formula C9H14O ChemAxon inchi InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3 ChemAxon inchikey LKOKKQDYMZUSCG-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 42.67 ChemAxon polarizability 16.27 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8913 Specdb::MsIr 8914 Specdb::CMs 23570 Specdb::CMs 132966 Specdb::CMs 140700 Specdb::MsMs 318247 Specdb::MsMs 318248 Specdb::MsMs 318249 Specdb::MsMs 364963 Specdb::MsMs 364964 Specdb::MsMs 364965 Specdb::MsMs 2300112 Specdb::MsMs 2300113 Specdb::MsMs 2300114 Specdb::MsMs 2638789 Specdb::MsMs 2638790 Specdb::MsMs 2638791 Specdb::NmrOneD 39842 Specdb::NmrOneD 39843 Specdb::NmrOneD 39844 Specdb::NmrOneD 39845 Specdb::NmrOneD 39846 Specdb::NmrOneD 39847 Specdb::NmrOneD 39848 Specdb::NmrOneD 39849 Specdb::NmrOneD 39850 Specdb::NmrOneD 39851 Specdb::NmrOneD 39852 Specdb::NmrOneD 39853 Specdb::NmrOneD 39854 Specdb::NmrOneD 39855 Specdb::NmrOneD 39856 Specdb::NmrOneD 39857 Specdb::NmrOneD 39858 Specdb::NmrOneD 39859 Specdb::NmrOneD 39860 Specdb::NmrOneD 39861 HMDB40338 #<Reference:0x000055ce318383d0> Fruits Unknown generic Herbs and Spices Unknown generic Saffron Type 1 specific Crocus sativus 82528