1.0 2010-04-08 22:12:47 UTC 2019-11-26 03:14:04 UTC FDB017016 5-Ethyl-4-methyloxazole Constituent of Arabica coffee and yeast extract aromas. 5-Ethyl-4-methyloxazole is found in mushrooms and coffee and coffee products. 5-Ethyl-4-methyl-oxazole 5-Ethyl-4-methyloxazole Oxazole, 5-ethyl-4-methyl- C6H9NO 111.1418 111.068413915 5-ethyl-4-methyl-1,3-oxazole 5-ethyl-4-methyl-1,3-oxazole 29584-92-7 CCC1=C(C)N=CO1 InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3 ZLLASJMIAQWDJH-UHFFFAOYSA-N belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 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. 4,5-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 4,5-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 1.55 ALOGPS logs -0.89 ALOGPS solubility 1.43e+01 g/l ALOGPS logp 0.77 ChemAxon pka_strongest_basic 1.16 ChemAxon iupac 5-ethyl-4-methyl-1,3-oxazole ChemAxon average_mass 111.1418 ChemAxon mono_mass 111.068413915 ChemAxon smiles CCC1=C(C)N=CO1 ChemAxon formula C6H9NO ChemAxon inchi InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3 ChemAxon inchikey ZLLASJMIAQWDJH-UHFFFAOYSA-N ChemAxon polar_surface_area 26.03 ChemAxon refractivity 31.03 ChemAxon polarizability 12.16 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7708 Specdb::MsIr 7709 Specdb::CMs 2647 Specdb::CMs 163772 Specdb::NmrOneD 23502 Specdb::NmrOneD 23503 Specdb::NmrOneD 23504 Specdb::NmrOneD 23505 Specdb::NmrOneD 23506 Specdb::NmrOneD 23507 Specdb::NmrOneD 23508 Specdb::NmrOneD 23509 Specdb::NmrOneD 23510 Specdb::NmrOneD 23511 Specdb::NmrOneD 23512 Specdb::NmrOneD 23513 Specdb::NmrOneD 23514 Specdb::NmrOneD 23515 Specdb::NmrOneD 23516 Specdb::NmrOneD 23517 Specdb::NmrOneD 23518 Specdb::NmrOneD 23519 Specdb::NmrOneD 23520 Specdb::NmrOneD 23521 Specdb::MsMs 83382 Specdb::MsMs 83383 Specdb::MsMs 83384 Specdb::MsMs 144972 Specdb::MsMs 144973 Specdb::MsMs 144974 Specdb::MsMs 2661334 Specdb::MsMs 2661335 Specdb::MsMs 2661336 Specdb::MsMs 3021006 Specdb::MsMs 3021007 Specdb::MsMs 3021008 HMDB37863 #<Reference:0x000055ce304d8970> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322 Robusta coffee Type 1 specific Coffea canephora 49390