1.0 2010-04-08 22:12:16 UTC 2015-07-20 23:26:10 UTC FDB016153 3-[(2-Methyl-3-furanyl)thio]-4-heptanone Meat flavouring ingredient 1,3-Diethylacetonyl 3-methyl-3-furyl sulfide 3-((2-Methyl-3-furanyl)thio)-4-heptanone 3-((2-Methyl-3-furyl)thio)-4-heptanone 3-((2-Methyl-3-furyl)thio)heptan-4-one 4-Heptanone, 3-((2-methyl-3-furanyl)thio)- 4-Heptanone, 3-((2-methyl-3-furyl)thio)- FEMA 3570 C12H18O2S 226.335 226.10275051 3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one 3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one 61295-41-8 CCCC(=O)C(CC)SC1=C(C)OC=C1 InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3 GFRRQSASJZMMJC-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Aryl thioethers Organic compounds Organosulfur compounds Thioethers Aryl thioethers Aromatic heteromonocyclic compounds Alkylarylthioethers Furans Heteroaromatic compounds Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Sulfenyl compounds Alkylarylthioether Aromatic heteromonocyclic compound Aryl thioether Carbonyl group Furan Heteroaromatic compound Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sulfenyl compound logp 3.86 ALOGPS logs -3.76 ALOGPS solubility 3.93e-02 g/l ALOGPS logp 3.67 ChemAxon pka_strongest_acidic 19.44 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac 3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one ChemAxon average_mass 226.335 ChemAxon mono_mass 226.10275051 ChemAxon smiles CCCC(=O)C(CC)SC1=C(C)OC=C1 ChemAxon formula C12H18O2S ChemAxon inchi InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3 ChemAxon inchikey GFRRQSASJZMMJC-UHFFFAOYSA-N ChemAxon polar_surface_area 30.21 ChemAxon refractivity 64.51 ChemAxon polarizability 25.48 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15770 Specdb::CMs 162678 Specdb::MsMs 105900 Specdb::MsMs 105901 Specdb::MsMs 105902 Specdb::MsMs 172518 Specdb::MsMs 172519 Specdb::MsMs 172520 Specdb::MsMs 2677776 Specdb::MsMs 2677777 Specdb::MsMs 2677778 Specdb::MsMs 3030872 Specdb::MsMs 3030873 Specdb::MsMs 3030874 HMDB37158 #<Reference:0x000055ce307141d0> meaty roasted