1.0 2010-04-08 22:12:46 UTC 2019-11-26 03:14:02 UTC FDB016988 4-Ethyl-2-methyloxazole Constituent of Arabica coffee aroma and French fries. 4-Ethyl-2-methyloxazole is found in coffee and coffee products and potato. C6H9NO 111.1418 111.068413915 4-ethyl-2-methyl-1,3-oxazole 4-ethyl-2-methyl-1,3-oxazole 53833-20-8 CCC1=COC(C)=N1 InChI=1S/C6H9NO/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3 FLRAVPRRUDBVKJ-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 1.67 ALOGPS logs -0.86 ALOGPS solubility 1.54e+01 g/l ALOGPS logp 0.87 ChemAxon pka_strongest_basic 1.22 ChemAxon iupac 4-ethyl-2-methyl-1,3-oxazole ChemAxon average_mass 111.1418 ChemAxon mono_mass 111.068413915 ChemAxon smiles CCC1=COC(C)=N1 ChemAxon formula C6H9NO ChemAxon inchi InChI=1S/C6H9NO/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3 ChemAxon inchikey FLRAVPRRUDBVKJ-UHFFFAOYSA-N ChemAxon polar_surface_area 26.03 ChemAxon refractivity 30.43 ChemAxon polarizability 12.46 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7684 Specdb::MsIr 7685 Specdb::CMs 19214 Specdb::CMs 163038 Specdb::MsMs 99573 Specdb::MsMs 99574 Specdb::MsMs 99575 Specdb::MsMs 164727 Specdb::MsMs 164728 Specdb::MsMs 164729 Specdb::MsMs 2300160 Specdb::MsMs 2300161 Specdb::MsMs 2300162 Specdb::MsMs 2639140 Specdb::MsMs 2639141 Specdb::MsMs 2639142 Specdb::NmrOneD 23122 Specdb::NmrOneD 23123 Specdb::NmrOneD 23124 Specdb::NmrOneD 23125 Specdb::NmrOneD 23126 Specdb::NmrOneD 23127 Specdb::NmrOneD 23128 Specdb::NmrOneD 23129 Specdb::NmrOneD 23130 Specdb::NmrOneD 23131 Specdb::NmrOneD 23132 Specdb::NmrOneD 23133 Specdb::NmrOneD 23134 Specdb::NmrOneD 23135 Specdb::NmrOneD 23136 Specdb::NmrOneD 23137 Specdb::NmrOneD 23138 Specdb::NmrOneD 23139 Specdb::NmrOneD 23140 Specdb::NmrOneD 23141 HMDB37838 #<Reference:0x000055ce32787160> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Potato Type 1 specific Solanum tuberosum 4113 Robusta coffee Type 1 specific Coffea canephora 49390