1.0 2010-04-08 22:12:47 UTC 2019-11-26 03:14:05 UTC FDB017024 4,5-Dimethyl-2-(1-methylethyl)oxazole Volatile constituent of roasted peanuts, French fries, cocoa butter, fried bacon, fried chicken and coffee. 4,5-Dimethyl-2-(1-methylethyl)oxazole is found in many foods, some of which are potato, coffee and coffee products, animal foods, and cocoa and cocoa products. 2-iso-Propyl-4,5-dimethyloxazole 2-Isopropyl-4,5-dimethyl-1,3-oxazole 2-Isopropyl-4,5-dimethyloxazole 4,5-Dimethyl-2-(1-methylethyl)-oxazole 4,5-Dimethyl-2-(1-methylethyl)oxazole, 9CI 4,5-dimethyl-2-isopropyloxazole Oxazole, 4,5-dimethyl-2-(1-methylethyl)- C8H13NO 139.1949 139.099714043 4,5-dimethyl-2-(propan-2-yl)-1,3-oxazole 2-isopropyl-4,5-dimethyl-1,3-oxazole 19519-45-0 CC(C)C1=NC(C)=C(C)O1 InChI=1S/C8H13NO/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3 OHMVVHYBMWXHSY-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 2.71 ALOGPS logs -1.95 ALOGPS solubility 1.57e+00 g/l ALOGPS logp 1.61 ChemAxon pka_strongest_basic 1.72 ChemAxon iupac 4,5-dimethyl-2-(propan-2-yl)-1,3-oxazole ChemAxon average_mass 139.1949 ChemAxon mono_mass 139.099714043 ChemAxon smiles CC(C)C1=NC(C)=C(C)O1 ChemAxon formula C8H13NO ChemAxon inchi InChI=1S/C8H13NO/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3 ChemAxon inchikey OHMVVHYBMWXHSY-UHFFFAOYSA-N ChemAxon polar_surface_area 26.03 ChemAxon refractivity 40.15 ChemAxon polarizability 16.59 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1787 Specdb::MsIr 7724 Specdb::MsIr 7725 Specdb::CMs 22962 Specdb::CMs 28907 Specdb::CMs 101909 Specdb::CMs 151636 Specdb::MsMs 95907 Specdb::MsMs 95908 Specdb::MsMs 95909 Specdb::MsMs 160275 Specdb::MsMs 160276 Specdb::MsMs 160277 Specdb::MsMs 2263165 Specdb::MsMs 2263166 Specdb::MsMs 2263167 Specdb::MsMs 3078897 Specdb::MsMs 3078898 Specdb::MsMs 3078899 Specdb::NmrOneD 23582 Specdb::NmrOneD 23583 Specdb::NmrOneD 23584 Specdb::NmrOneD 23585 Specdb::NmrOneD 23586 Specdb::NmrOneD 23587 Specdb::NmrOneD 23588 Specdb::NmrOneD 23589 Specdb::NmrOneD 23590 Specdb::NmrOneD 23591 Specdb::NmrOneD 23592 Specdb::NmrOneD 23593 Specdb::NmrOneD 23594 Specdb::NmrOneD 23595 Specdb::NmrOneD 23596 Specdb::NmrOneD 23597 Specdb::NmrOneD 23598 Specdb::NmrOneD 23599 Specdb::NmrOneD 23600 Specdb::NmrOneD 23601 HMDB37871 #<Reference:0x000055ce327defa0> Arabica coffee Type 1 specific Coffea arabica 13443 Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Coffee and coffee products Unknown generic Nuts Unknown generic Potato Type 1 specific Solanum tuberosum 4113 Robusta coffee Type 1 specific Coffea canephora 49390