1.0 2010-04-08 22:12:47 UTC 2019-11-26 03:14:04 UTC FDB017012 5-Ethyl-2-methyloxazole Constituent of Arabica coffee aroma and roasted cashew nuts. 5-Ethyl-2-methyloxazole is found in coffee and coffee products and nuts. C6H9NO 111.1418 111.068413915 5-ethyl-2-methyl-1,3-oxazole 5-ethyl-2-methyl-1,3-oxazole 53833-29-7 CCC1=CN=C(C)O1 InChI=1S/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3 KVHQALCDTOJIBP-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,5-disubstituted oxazoles. 2,5-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 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. 2,5-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 2,5-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 1.51 ALOGPS logs -0.88 ALOGPS solubility 1.46e+01 g/l ALOGPS logp 0.76 ChemAxon pka_strongest_basic 2.02 ChemAxon iupac 5-ethyl-2-methyl-1,3-oxazole ChemAxon average_mass 111.1418 ChemAxon mono_mass 111.068413915 ChemAxon smiles CCC1=CN=C(C)O1 ChemAxon formula C6H9NO ChemAxon inchi InChI=1S/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3 ChemAxon inchikey KVHQALCDTOJIBP-UHFFFAOYSA-N ChemAxon polar_surface_area 26.03 ChemAxon refractivity 30.88 ChemAxon polarizability 12.48 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11878 Specdb::CMs 148207 Specdb::MsIr 7700 Specdb::MsIr 7701 Specdb::NmrOneD 23442 Specdb::NmrOneD 23443 Specdb::NmrOneD 23444 Specdb::NmrOneD 23445 Specdb::NmrOneD 23446 Specdb::NmrOneD 23447 Specdb::NmrOneD 23448 Specdb::NmrOneD 23449 Specdb::NmrOneD 23450 Specdb::NmrOneD 23451 Specdb::NmrOneD 23452 Specdb::NmrOneD 23453 Specdb::NmrOneD 23454 Specdb::NmrOneD 23455 Specdb::NmrOneD 23456 Specdb::NmrOneD 23457 Specdb::NmrOneD 23458 Specdb::NmrOneD 23459 Specdb::NmrOneD 23460 Specdb::NmrOneD 23461 Specdb::MsMs 70839 Specdb::MsMs 70840 Specdb::MsMs 70841 Specdb::MsMs 129402 Specdb::MsMs 129403 Specdb::MsMs 129404 Specdb::MsMs 2733699 Specdb::MsMs 2733700 Specdb::MsMs 2733701 Specdb::MsMs 2971425 Specdb::MsMs 2971426 Specdb::MsMs 2971427 HMDB37859 #<Reference:0x000055ce30a7ea00> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Nuts Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390