1.0 2010-04-08 22:14:37 UTC 2019-11-26 03:17:55 UTC FDB019845 Trimethyloxazole Constituent of roast peanuts, French fries and roast beef volatiles. Trimethyloxazole is found in many foods, some of which are potato, nuts, animal foods, and kohlrabi. 2,4,5-Trimethyl-1,3-oxazole 2,4,5-Trimethyloxazole Oxazole, 2,4,5-trimethyl Oxazole, trimethyl- Trimethyl-oxazole C6H9NO 111.1418 111.068413915 trimethyl-1,3-oxazole trimethyl-1,3-oxazole 20662-84-4 CC1=NC(C)=C(C)O1 InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3 ZRLDBDZSLLGDOX-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 Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Oxacyclic compounds 2,4,5-trisubstituted 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 1.70 ALOGPS logs -0.89 ALOGPS solubility 1.44e+01 g/l ALOGPS logp 0.37 ChemAxon pka_strongest_basic 1.94 ChemAxon iupac trimethyl-1,3-oxazole ChemAxon average_mass 111.1418 ChemAxon mono_mass 111.068413915 ChemAxon smiles CC1=NC(C)=C(C)O1 ChemAxon formula C6H9NO ChemAxon inchi InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3 ChemAxon inchikey ZRLDBDZSLLGDOX-UHFFFAOYSA-N ChemAxon polar_surface_area 26.03 ChemAxon refractivity 30.95 ChemAxon polarizability 12.63 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1717 Specdb::CMs 12612 Specdb::CMs 28903 Specdb::CMs 102042 Specdb::CMs 136011 Specdb::CMs 143745 Specdb::MsIr 8691 Specdb::MsIr 8692 Specdb::MsMs 58443 Specdb::MsMs 58444 Specdb::MsMs 58445 Specdb::MsMs 114384 Specdb::MsMs 114385 Specdb::MsMs 114386 Specdb::MsMs 2359407 Specdb::MsMs 2359408 Specdb::MsMs 2359409 Specdb::MsMs 2605679 Specdb::MsMs 2605680 Specdb::MsMs 2605681 Specdb::NmrOneD 3857 Specdb::NmrOneD 4123 Specdb::NmrOneD 38602 Specdb::NmrOneD 38603 Specdb::NmrOneD 38604 Specdb::NmrOneD 38605 Specdb::NmrOneD 38606 Specdb::NmrOneD 38607 Specdb::NmrOneD 38608 Specdb::NmrOneD 38609 Specdb::NmrOneD 38610 Specdb::NmrOneD 38611 Specdb::NmrOneD 38612 Specdb::NmrOneD 38613 Specdb::NmrOneD 38614 Specdb::NmrOneD 38615 Specdb::NmrOneD 38616 Specdb::NmrOneD 38617 Specdb::NmrOneD 38618 Specdb::NmrOneD 38619 Specdb::NmrOneD 38620 Specdb::NmrOneD 38621 HMDB40148 #<Reference:0x000055ce31ee31f8> #<Reference:0x000055ce31ee3018> #<Reference:0x000055ce31ee2dc0> #<Reference:0x000055ce31ee2c08> #<Reference:0x000055ce31ee2a28> #<Reference:0x000055ce31ee27d0> Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 0.002 0.002 0.002 mg/100 g Nuts Unknown generic Potato Type 1 specific Solanum tuberosum 4113 mustard nut skin nutty roasted shellfish vegetable wasabi