1.0 2010-04-08 22:14:45 UTC 2019-11-26 03:18:21 UTC FDB020022 3-Ethyl-2,5-dimethylpyrazine Isolated from coffee. Constituent of numerous cooked foods. Organoleptic agent with nutty roasted odour. 3-Ethyl-2,5-dimethylpyrazine is found in tea, soft-necked garlic, and coffee and coffee products. 2-Ethyl-3,5/6-dimethyl-pyrazine 2,5-Dimethyl-3-ethylpyrazine Pyrazine, 3-ethyl-2,5-dimethyl- C8H12N2 136.1943 136.100048394 3-ethyl-2,5-dimethylpyrazine 3-ethyl-2,5-dimethylpyrazine 27043-05-6 CCC1=NC(C)=CN=C1C InChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3 WHMWOHBXYIZFPF-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 1.59 ALOGPS logs -0.80 ALOGPS solubility 2.14e+01 g/l ALOGPS logp 0.63 ChemAxon pka_strongest_basic 1.93 ChemAxon iupac 3-ethyl-2,5-dimethylpyrazine ChemAxon average_mass 136.1943 ChemAxon mono_mass 136.100048394 ChemAxon smiles CCC1=NC(C)=CN=C1C ChemAxon formula C8H12N2 ChemAxon inchi InChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3 ChemAxon inchikey WHMWOHBXYIZFPF-UHFFFAOYSA-N ChemAxon polar_surface_area 25.78 ChemAxon refractivity 40.15 ChemAxon polarizability 15.86 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14142 Specdb::CMs 148766 Specdb::MsIr 5236 Specdb::MsIr 5237 Specdb::NmrOneD 112598 Specdb::NmrOneD 112599 Specdb::NmrOneD 112600 Specdb::NmrOneD 112601 Specdb::NmrOneD 112602 Specdb::NmrOneD 112603 Specdb::NmrOneD 112604 Specdb::NmrOneD 112605 Specdb::NmrOneD 112606 Specdb::NmrOneD 112607 Specdb::NmrOneD 112608 Specdb::NmrOneD 112609 Specdb::NmrOneD 112610 Specdb::NmrOneD 112611 Specdb::NmrOneD 112612 Specdb::NmrOneD 112613 Specdb::NmrOneD 112614 Specdb::NmrOneD 112615 Specdb::NmrOneD 112616 Specdb::NmrOneD 112617 Specdb::MsMs 46137 Specdb::MsMs 46138 Specdb::MsMs 46139 Specdb::MsMs 176592 Specdb::MsMs 176593 Specdb::MsMs 176594 Specdb::MsMs 2713169 Specdb::MsMs 2713170 Specdb::MsMs 2713171 Specdb::MsMs 2966148 Specdb::MsMs 2966149 Specdb::MsMs 2966150 HMDB32276 #<Reference:0x000055ce322e0580> Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Coffee and coffee products Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682 Tea Type 1 specific Camellia sinensis 4442 cocoa nutty potato roast roasted