1.0 2010-04-08 22:12:36 UTC 2019-11-26 03:13:40 UTC FDB016715 4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde Constituent of saffron, Crocus sativus. 4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde is found in herbs and spices. C10H12O3 180.2005 180.07864425 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde 35692-95-6 CC1=C(C=O)C(C)(C)C=C(O)C1=O InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3 COUDKMJLVVETJL-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 Aldehydes Enols Hydrocarbon derivatives Organic oxides Aldehyde Aliphatic homomonocyclic compound Cyclic ketone Enol Hydrocarbon derivative Organic oxide logp 1.17 ALOGPS logs -1.86 ALOGPS solubility 2.47e+00 g/l ALOGPS melting_point Mp 107-108° logp 1.22 ChemAxon pka_strongest_acidic 9.79 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde ChemAxon average_mass 180.2005 ChemAxon mono_mass 180.07864425 ChemAxon smiles CC1=C(C=O)C(C)(C)C=C(O)C1=O ChemAxon formula C10H12O3 ChemAxon inchi InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3 ChemAxon inchikey COUDKMJLVVETJL-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 50.86 ChemAxon polarizability 18.4 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7550 Specdb::MsIr 7551 Specdb::MsIr 7552 Specdb::CMs 21762 Specdb::CMs 45490 Specdb::CMs 171030 Specdb::MsMs 95373 Specdb::MsMs 95374 Specdb::MsMs 95375 Specdb::MsMs 159630 Specdb::MsMs 159631 Specdb::MsMs 159632 Specdb::MsMs 2768351 Specdb::MsMs 2768352 Specdb::MsMs 2768353 Specdb::MsMs 2913482 Specdb::MsMs 2913483 Specdb::MsMs 2913484 Specdb::NmrOneD 22342 Specdb::NmrOneD 22343 Specdb::NmrOneD 22344 Specdb::NmrOneD 22345 Specdb::NmrOneD 22346 Specdb::NmrOneD 22347 Specdb::NmrOneD 22348 Specdb::NmrOneD 22349 Specdb::NmrOneD 22350 Specdb::NmrOneD 22351 Specdb::NmrOneD 22352 Specdb::NmrOneD 22353 Specdb::NmrOneD 22354 Specdb::NmrOneD 22355 Specdb::NmrOneD 22356 Specdb::NmrOneD 22357 Specdb::NmrOneD 22358 Specdb::NmrOneD 22359 Specdb::NmrOneD 22360 Specdb::NmrOneD 22361 HMDB37602 #<Reference:0x000055ce31dbbaa0> Herbs and Spices Unknown generic