1.0 2010-04-08 22:09:29 UTC 2018-05-28 23:29:36 UTC FDB011130 Dehydroacetic acid Fungicide used against moulds on fresh and dried fruit. Now superseded. 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one Dehydracetic acid Dehydroacetic acid Methylacetopyronone C8H8O4 168.1467 168.042258744 3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-one 3-acetyl-4-hydroxy-6-methylpyran-2-one 771-03-9 CC(=O)C1=C(O)C=C(C)OC1=O InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3 PKLPQOJFHFGVBS-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Aryl alkyl ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic heteromonocyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous acids Aromatic heteromonocyclic compound Aryl alkyl ketone Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organoheterocyclic compound Oxacycle Pyran Pyranone Vinylogous acid logp 0.08 ALOGPS logs -1.32 ALOGPS solubility 8.12e+00 g/l ALOGPS melting_point Mp 109° logp 0.47 ChemAxon pka_strongest_acidic 6.49 ChemAxon pka_strongest_basic -6.5 ChemAxon iupac 3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-one ChemAxon average_mass 168.1467 ChemAxon mono_mass 168.042258744 ChemAxon smiles CC(=O)C1=C(O)C=C(C)OC1=O ChemAxon formula C8H8O4 ChemAxon inchi InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3 ChemAxon inchikey PKLPQOJFHFGVBS-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 43.43 ChemAxon polarizability 15.82 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5974 Specdb::MsIr 5975 Specdb::MsIr 5976 Specdb::CMs 11505 Specdb::CMs 43110 Specdb::CMs 172922 Specdb::MsMs 103218 Specdb::MsMs 103219 Specdb::MsMs 103220 Specdb::MsMs 169197 Specdb::MsMs 169198 Specdb::MsMs 169199 Specdb::MsMs 2767850 Specdb::MsMs 2767851 Specdb::MsMs 2767852 Specdb::MsMs 2911214 Specdb::MsMs 2911215 Specdb::MsMs 2911216 Specdb::NmrOneD 118238 Specdb::NmrOneD 118239 Specdb::NmrOneD 118240 Specdb::NmrOneD 118241 Specdb::NmrOneD 118242 Specdb::NmrOneD 118243 Specdb::NmrOneD 118244 Specdb::NmrOneD 118245 Specdb::NmrOneD 118246 Specdb::NmrOneD 118247 Specdb::NmrOneD 118248 Specdb::NmrOneD 118249 Specdb::NmrOneD 118250 Specdb::NmrOneD 118251 Specdb::NmrOneD 118252 Specdb::NmrOneD 118253 Specdb::NmrOneD 118254 Specdb::NmrOneD 118255 Specdb::NmrOneD 118256 Specdb::NmrOneD 118257 HMDB33129 #<Reference:0x000055ce318a9f08> odorless