1.0 2010-04-08 22:09:31 UTC 2019-11-26 03:04:39 UTC FDB011188 5-Methylquinoxaline Present in coffee. Flavouring ingredient. 5-Methylquinoxaline is found in coffee and coffee products. 5-Methyl-quinoxaline FEMA 3203 Quinoxaline, 5-methyl- C9H8N2 144.1732 144.068748266 5-methylquinoxaline 5-methylquinoxaline 13708-12-8 CC1=C2N=CC=NC2=CC=C1 InChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3 CQLOYHZZZCWHSG-UHFFFAOYSA-N belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Quinoxalines Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Pyrazines Aromatic heteropolycyclic compound Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Pyrazine Quinoxaline Liquid logp 1.54 ALOGPS logs -1.88 ALOGPS solubility 1.89e+00 g/l ALOGPS melting_point Mp 20-21° (hydrate 49-50°) logp 1.81 ChemAxon pka_strongest_basic 2.24 ChemAxon iupac 5-methylquinoxaline ChemAxon average_mass 144.1732 ChemAxon mono_mass 144.068748266 ChemAxon smiles CC1=C2N=CC=NC2=CC=C1 ChemAxon formula C9H8N2 ChemAxon inchi InChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3 ChemAxon inchikey CQLOYHZZZCWHSG-UHFFFAOYSA-N ChemAxon polar_surface_area 25.78 ChemAxon refractivity 42.49 ChemAxon polarizability 15.41 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6023 Specdb::MsIr 6024 Specdb::CMs 20899 Specdb::CMs 135591 Specdb::CMs 143325 Specdb::MsMs 47658 Specdb::MsMs 47659 Specdb::MsMs 47660 Specdb::MsMs 121230 Specdb::MsMs 121231 Specdb::MsMs 121232 Specdb::MsMs 2459101 Specdb::MsMs 2459102 Specdb::MsMs 2459103 Specdb::MsMs 2476925 Specdb::MsMs 2476926 Specdb::MsMs 2476927 Specdb::NmrOneD 118558 Specdb::NmrOneD 118559 Specdb::NmrOneD 118560 Specdb::NmrOneD 118561 Specdb::NmrOneD 118562 Specdb::NmrOneD 118563 Specdb::NmrOneD 118564 Specdb::NmrOneD 118565 Specdb::NmrOneD 118566 Specdb::NmrOneD 118567 Specdb::NmrOneD 118568 Specdb::NmrOneD 118569 Specdb::NmrOneD 118570 Specdb::NmrOneD 118571 Specdb::NmrOneD 118572 Specdb::NmrOneD 118573 Specdb::NmrOneD 118574 Specdb::NmrOneD 118575 Specdb::NmrOneD 118576 Specdb::NmrOneD 118577 HMDB33178 #<Reference:0x000055ce33097ef8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 burnt coffee corn nutty roasted toasted