1.0 2010-04-08 22:12:47 UTC 2019-11-26 03:14:04 UTC FDB017014 5-Methyl-2-propyloxazole Constituent of Arabica coffee aroma. 5-Methyl-2-propyloxazole is found in coffee and coffee products. C7H11NO 125.1683 125.084063979 5-methyl-2-propyl-1,3-oxazole 5-methyl-2-propyl-1,3-oxazole 53833-31-1 CCCC1=NC=C(C)O1 InChI=1S/C7H11NO/c1-3-4-7-8-5-6(2)9-7/h5H,3-4H2,1-2H3 NZRDFBNIWMSPHP-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 2.15 ALOGPS logs -1.37 ALOGPS solubility 5.28e+00 g/l ALOGPS logp 1.38 ChemAxon pka_strongest_basic 1.96 ChemAxon iupac 5-methyl-2-propyl-1,3-oxazole ChemAxon average_mass 125.1683 ChemAxon mono_mass 125.084063979 ChemAxon smiles CCCC1=NC=C(C)O1 ChemAxon formula C7H11NO ChemAxon inchi InChI=1S/C7H11NO/c1-3-4-7-8-5-6(2)9-7/h5H,3-4H2,1-2H3 ChemAxon inchikey NZRDFBNIWMSPHP-UHFFFAOYSA-N ChemAxon polar_surface_area 26.03 ChemAxon refractivity 35.59 ChemAxon polarizability 14.62 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20301 Specdb::CMs 160954 Specdb::MsIr 7704 Specdb::MsIr 7705 Specdb::NmrOneD 23482 Specdb::NmrOneD 23483 Specdb::NmrOneD 23484 Specdb::NmrOneD 23485 Specdb::NmrOneD 23486 Specdb::NmrOneD 23487 Specdb::NmrOneD 23488 Specdb::NmrOneD 23489 Specdb::NmrOneD 23490 Specdb::NmrOneD 23491 Specdb::NmrOneD 23492 Specdb::NmrOneD 23493 Specdb::NmrOneD 23494 Specdb::NmrOneD 23495 Specdb::NmrOneD 23496 Specdb::NmrOneD 23497 Specdb::NmrOneD 23498 Specdb::NmrOneD 23499 Specdb::NmrOneD 23500 Specdb::NmrOneD 23501 Specdb::MsMs 42882 Specdb::MsMs 42883 Specdb::MsMs 42884 Specdb::MsMs 122499 Specdb::MsMs 122500 Specdb::MsMs 122501 Specdb::MsMs 2830288 Specdb::MsMs 2830289 Specdb::MsMs 2830290 Specdb::MsMs 2847974 Specdb::MsMs 2847975 Specdb::MsMs 2847976 HMDB37861 #<Reference:0x000055ce323f2b58> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390