1.0 2010-04-08 22:12:47 UTC 2019-11-26 03:14:04 UTC FDB017011 2-Ethyl-5-methyloxazole Constituent of Arabica coffee aroma. 2-Ethyl-5-methyloxazole is found in coffee and coffee products. C6H9NO 111.1418 111.068413915 2-ethyl-5-methyl-1,3-oxazole 2-ethyl-5-methyl-1,3-oxazole 42463-54-7 CCC1=NC=C(C)O1 InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3 ADIDFXCLFPHHLE-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 1.47 ALOGPS logs -0.87 ALOGPS solubility 1.50e+01 g/l ALOGPS logp 0.94 ChemAxon pka_strongest_basic 1.99 ChemAxon iupac 2-ethyl-5-methyl-1,3-oxazole ChemAxon average_mass 111.1418 ChemAxon mono_mass 111.068413915 ChemAxon smiles CCC1=NC=C(C)O1 ChemAxon formula C6H9NO ChemAxon inchi InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3 ChemAxon inchikey ADIDFXCLFPHHLE-UHFFFAOYSA-N ChemAxon polar_surface_area 26.03 ChemAxon refractivity 30.98 ChemAxon polarizability 12.5 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15778 Specdb::CMs 133949 Specdb::CMs 141683 Specdb::MsIr 7698 Specdb::MsIr 7699 Specdb::NmrOneD 23422 Specdb::NmrOneD 23423 Specdb::NmrOneD 23424 Specdb::NmrOneD 23425 Specdb::NmrOneD 23426 Specdb::NmrOneD 23427 Specdb::NmrOneD 23428 Specdb::NmrOneD 23429 Specdb::NmrOneD 23430 Specdb::NmrOneD 23431 Specdb::NmrOneD 23432 Specdb::NmrOneD 23433 Specdb::NmrOneD 23434 Specdb::NmrOneD 23435 Specdb::NmrOneD 23436 Specdb::NmrOneD 23437 Specdb::NmrOneD 23438 Specdb::NmrOneD 23439 Specdb::NmrOneD 23440 Specdb::NmrOneD 23441 Specdb::MsMs 65823 Specdb::MsMs 65824 Specdb::MsMs 65825 Specdb::MsMs 123267 Specdb::MsMs 123268 Specdb::MsMs 123269 Specdb::MsMs 2455932 Specdb::MsMs 2455933 Specdb::MsMs 2455934 Specdb::MsMs 2480281 Specdb::MsMs 2480282 Specdb::MsMs 2480283 HMDB37858 #<Reference:0x000055ce33334058> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390