1.0 2010-04-08 22:12:48 UTC 2019-11-26 03:14:07 UTC FDB017039 2-Butyl-4-ethyl-5-methyloxazole Constituent of cocoa butter and yeast extract aromas. 2-Butyl-4-ethyl-5-methyloxazole is found in cocoa and cocoa products. C10H17NO 167.2481 167.131014171 2-butyl-4-ethyl-5-methyl-1,3-oxazole 2-butyl-4-ethyl-5-methyl-1,3-oxazole 84028-03-5 CCCCC1=NC(CC)=C(C)O1 InChI=1S/C10H17NO/c1-4-6-7-10-11-9(5-2)8(3)12-10/h4-7H2,1-3H3 PGYVZKVDXNIABS-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 2,4,5-trisubstituted oxazoles Organic compounds Organoheterocyclic compounds Azoles Oxazoles Aromatic heteromonocyclic compounds Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Oxacyclic compounds 2,4,5-trisubstituted 1,3-oxazole Aromatic heteromonocyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle logp 3.83 ALOGPS logs -3.10 ALOGPS solubility 1.32e-01 g/l ALOGPS logp 2.66 ChemAxon pka_strongest_basic 1.74 ChemAxon iupac 2-butyl-4-ethyl-5-methyl-1,3-oxazole ChemAxon average_mass 167.2481 ChemAxon mono_mass 167.131014171 ChemAxon smiles CCCCC1=NC(CC)=C(C)O1 ChemAxon formula C10H17NO ChemAxon inchi InChI=1S/C10H17NO/c1-4-6-7-10-11-9(5-2)8(3)12-10/h4-7H2,1-3H3 ChemAxon inchikey PGYVZKVDXNIABS-UHFFFAOYSA-N ChemAxon polar_surface_area 26.03 ChemAxon refractivity 49.41 ChemAxon polarizability 20.73 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19366 Specdb::CMs 28900 Specdb::CMs 101913 Specdb::CMs 132021 Specdb::CMs 139755 Specdb::MsIr 7754 Specdb::MsIr 7755 Specdb::MsMs 59643 Specdb::MsMs 59644 Specdb::MsMs 59645 Specdb::MsMs 115827 Specdb::MsMs 115828 Specdb::MsMs 115829 Specdb::MsMs 2384150 Specdb::MsMs 2384151 Specdb::MsMs 2384152 Specdb::MsMs 2581857 Specdb::MsMs 2581858 Specdb::MsMs 2581859 HMDB37886 #<Reference:0x000055ce325257c8> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641