1.0 2010-04-08 22:12:46 UTC 2019-11-26 03:14:02 UTC FDB016987 2-Ethyl-4-methyloxazole Constituent of Arabica coffee aroma. 2-Ethyl-4-methyloxazole is found in coffee and coffee products. 2-(1H-imidazol-4-yl)benzenethiol, 16 C6H9NO 111.1418 111.068413915 2-ethyl-4-methyl-1,3-oxazole 2-ethyl-4-methyl-1,3-oxazole 24667-03-6 CCC1=NC(C)=CO1 InChI=1S/C6H9NO/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3 SRXOCFLMVTXDRQ-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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-disubstituted 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-disubstituted 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 1.65 ALOGPS logs -0.85 ALOGPS solubility 1.56e+01 g/l ALOGPS logp 0.87 ChemAxon pka_strongest_basic 1.18 ChemAxon iupac 2-ethyl-4-methyl-1,3-oxazole ChemAxon average_mass 111.1418 ChemAxon mono_mass 111.068413915 ChemAxon smiles CCC1=NC(C)=CO1 ChemAxon formula C6H9NO ChemAxon inchi InChI=1S/C6H9NO/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3 ChemAxon inchikey SRXOCFLMVTXDRQ-UHFFFAOYSA-N ChemAxon polar_surface_area 26.03 ChemAxon refractivity 30.43 ChemAxon polarizability 12.49 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7682 Specdb::MsIr 7683 Specdb::CMs 16441 Specdb::CMs 169934 Specdb::NmrOneD 23102 Specdb::NmrOneD 23103 Specdb::NmrOneD 23104 Specdb::NmrOneD 23105 Specdb::NmrOneD 23106 Specdb::NmrOneD 23107 Specdb::NmrOneD 23108 Specdb::NmrOneD 23109 Specdb::NmrOneD 23110 Specdb::NmrOneD 23111 Specdb::NmrOneD 23112 Specdb::NmrOneD 23113 Specdb::NmrOneD 23114 Specdb::NmrOneD 23115 Specdb::NmrOneD 23116 Specdb::NmrOneD 23117 Specdb::NmrOneD 23118 Specdb::NmrOneD 23119 Specdb::NmrOneD 23120 Specdb::NmrOneD 23121 Specdb::MsMs 63828 Specdb::MsMs 63829 Specdb::MsMs 63830 Specdb::MsMs 120834 Specdb::MsMs 120835 Specdb::MsMs 120836 Specdb::MsMs 2415838 Specdb::MsMs 2415839 Specdb::MsMs 2415840 Specdb::MsMs 2546319 Specdb::MsMs 2546320 Specdb::MsMs 2546321 HMDB37837 #<Reference:0x000055ce324497c8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390