1.0 2010-04-08 22:12:02 UTC 2019-11-26 03:12:09 UTC FDB015754 2,5-Diethylpyrazine Constituent of roasted coffee beans. It is used in food flavouring. 2,5-Diethylpyrazine is found in coffee and coffee products. 2,5-Diethyl-pyrazine Pyrazine, 2,5-diethyl- C8H12N2 136.1943 136.100048394 2,5-diethylpyrazine 2,5-diethylpyrazine 13238-84-1 CCC1=CN=C(CC)C=N1 InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3 WAVOLMBVDCRBGR-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Pyrazines Organic compounds Organoheterocyclic compounds Diazines Pyrazines Aromatic heteromonocyclic compounds Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Aromatic heteromonocyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Pyrazine logp 1.61 ALOGPS logs -0.59 ALOGPS solubility 3.49e+01 g/l ALOGPS logp 1.2 ChemAxon pka_strongest_basic 1.37 ChemAxon iupac 2,5-diethylpyrazine ChemAxon average_mass 136.1943 ChemAxon mono_mass 136.100048394 ChemAxon smiles CCC1=CN=C(CC)C=N1 ChemAxon formula C8H12N2 ChemAxon inchi InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3 ChemAxon inchikey WAVOLMBVDCRBGR-UHFFFAOYSA-N ChemAxon polar_surface_area 25.78 ChemAxon refractivity 40.18 ChemAxon polarizability 15.81 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15634 Specdb::CMs 134629 Specdb::CMs 142363 Specdb::MsIr 7313 Specdb::MsIr 7314 Specdb::MsMs 7307 Specdb::MsMs 7308 Specdb::MsMs 7309 Specdb::MsMs 13979 Specdb::MsMs 13980 Specdb::MsMs 13981 Specdb::MsMs 2715319 Specdb::MsMs 2715320 Specdb::MsMs 2715321 Specdb::MsMs 2966202 Specdb::MsMs 2966203 Specdb::MsMs 2966204 Specdb::NmrOneD 136990 Specdb::NmrOneD 136991 Specdb::NmrOneD 136992 Specdb::NmrOneD 136993 Specdb::NmrOneD 136994 Specdb::NmrOneD 136995 Specdb::NmrOneD 136996 Specdb::NmrOneD 136997 Specdb::NmrOneD 136998 Specdb::NmrOneD 136999 Specdb::NmrOneD 137000 Specdb::NmrOneD 137001 Specdb::NmrOneD 137002 Specdb::NmrOneD 137003 Specdb::NmrOneD 137004 Specdb::NmrOneD 137005 Specdb::NmrOneD 137006 Specdb::NmrOneD 137007 Specdb::NmrOneD 137008 Specdb::NmrOneD 137009 HMDB36808 #<Reference:0x000055ce333f25f8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390