1.0 2010-04-08 22:05:45 UTC 2015-07-20 21:53:44 UTC FDB003335 1-Hydroxy-3-octanone Flavouring ingredient FEMA 2804 C8H16O2 144.2114 144.115029756 1-hydroxyoctan-3-one 1-hydroxyoctan-3-one 7786-52-9 CCCCCC(=O)CCO InChI=1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h9H,2-7H2,1H3 VGFJNJIGFHOBEJ-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Fatty alcohols Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Aliphatic acyclic compounds Beta-hydroxy ketones Hydrocarbon derivatives Organic oxides Primary alcohols Alcohol Aliphatic acyclic compound Beta-hydroxy ketone Carbonyl group Fatty alcohol Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol logp 1.40 ALOGPS logs -1.34 ALOGPS solubility 6.59e+00 g/l ALOGPS logp 1.56 ChemAxon pka_strongest_acidic 15.79 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac 1-hydroxyoctan-3-one ChemAxon average_mass 144.2114 ChemAxon mono_mass 144.115029756 ChemAxon smiles CCCCCC(=O)CCO ChemAxon formula C8H16O2 ChemAxon inchi InChI=1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h9H,2-7H2,1H3 ChemAxon inchikey VGFJNJIGFHOBEJ-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 41.03 ChemAxon polarizability 17.25 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4299 Specdb::MsIr 4300 Specdb::MsIr 4301 Specdb::CMs 14857 Specdb::CMs 42423 Specdb::CMs 132827 Specdb::CMs 140561 Specdb::MsMs 51093 Specdb::MsMs 51094 Specdb::MsMs 51095 Specdb::MsMs 173685 Specdb::MsMs 173686 Specdb::MsMs 173687 Specdb::MsMs 2686131 Specdb::MsMs 2686132 Specdb::MsMs 2686133 Specdb::MsMs 2992400 Specdb::MsMs 2992401 Specdb::MsMs 2992402 Specdb::NmrOneD 163269 Specdb::NmrOneD 163270 Specdb::NmrOneD 163271 Specdb::NmrOneD 163272 Specdb::NmrOneD 163273 Specdb::NmrOneD 163274 Specdb::NmrOneD 163275 Specdb::NmrOneD 163276 Specdb::NmrOneD 163277 Specdb::NmrOneD 163278 Specdb::NmrOneD 163279 Specdb::NmrOneD 163280 Specdb::NmrOneD 163281 Specdb::NmrOneD 163282 Specdb::NmrOneD 163283 Specdb::NmrOneD 163284 Specdb::NmrOneD 163285 Specdb::NmrOneD 163286 Specdb::NmrOneD 163287 Specdb::NmrOneD 163288 HMDB31290 #<Reference:0x000055ce31695410>