1.0 2010-04-08 22:13:04 UTC 2019-11-26 03:14:48 UTC FDB017413 5-Acetyl-2,4-dimethyloxazole Constituent of Arabica coffee and baked potato aromas. 5-Acetyl-2,4-dimethyloxazole is found in coffee and coffee products and potato. 1-(2,4-Dimethyl-5-oxazolyl)ethanone, 9CI C7H9NO2 139.1519 139.063328537 1-(dimethyl-1,3-oxazol-5-yl)ethan-1-one 1-(dimethyl-1,3-oxazol-5-yl)ethanone 23012-25-1 CC(=O)C1=C(C)N=C(C)O1 InChI=1S/C7H9NO2/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3 YJWCNOMJKJYKLQ-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 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. 2,4,5-trisubstituted oxazoles Organic compounds Organoheterocyclic compounds Azoles Oxazoles Aromatic heteromonocyclic compounds Aryl alkyl ketones Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds 2,4,5-trisubstituted 1,3-oxazole Aromatic heteromonocyclic compound Aryl alkyl ketone Aryl ketone Azacycle Heteroaromatic compound Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle logp 0.83 ALOGPS logs -0.90 ALOGPS solubility 1.74e+01 g/l ALOGPS logp -0.35 ChemAxon pka_strongest_acidic 14.36 ChemAxon pka_strongest_basic -0.072 ChemAxon iupac 1-(dimethyl-1,3-oxazol-5-yl)ethan-1-one ChemAxon average_mass 139.1519 ChemAxon mono_mass 139.063328537 ChemAxon smiles CC(=O)C1=C(C)N=C(C)O1 ChemAxon formula C7H9NO2 ChemAxon inchi InChI=1S/C7H9NO2/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3 ChemAxon inchikey YJWCNOMJKJYKLQ-UHFFFAOYSA-N ChemAxon polar_surface_area 43.1 ChemAxon refractivity 36.08 ChemAxon polarizability 14.67 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19064 Specdb::CMs 175187 Specdb::MsIr 7823 Specdb::MsIr 7824 Specdb::NmrOneD 25062 Specdb::NmrOneD 25063 Specdb::NmrOneD 25064 Specdb::NmrOneD 25065 Specdb::NmrOneD 25066 Specdb::NmrOneD 25067 Specdb::NmrOneD 25068 Specdb::NmrOneD 25069 Specdb::NmrOneD 25070 Specdb::NmrOneD 25071 Specdb::NmrOneD 25072 Specdb::NmrOneD 25073 Specdb::NmrOneD 25074 Specdb::NmrOneD 25075 Specdb::NmrOneD 25076 Specdb::NmrOneD 25077 Specdb::NmrOneD 25078 Specdb::NmrOneD 25079 Specdb::NmrOneD 25080 Specdb::NmrOneD 25081 Specdb::MsMs 86292 Specdb::MsMs 86293 Specdb::MsMs 86294 Specdb::MsMs 148557 Specdb::MsMs 148558 Specdb::MsMs 148559 Specdb::MsMs 2354428 Specdb::MsMs 2354429 Specdb::MsMs 2354430 Specdb::MsMs 2607651 Specdb::MsMs 2607652 Specdb::MsMs 2607653 HMDB38174 #<Reference:0x000055ce32e35e80> 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