1.0 2010-04-08 22:14:30 UTC 2019-11-26 03:17:46 UTC FDB019680 2-Acetyl-3,6-dimethylpyrazine Component of coffee aroma. 2-Acetyl-3,6-dimethylpyrazine is found in coffee and coffee products. 1-(3,6-Dimethyl-2-pyrazinyl)-ethanone 1-(3,6-Dimethylpyrazinyl)-ethanone 1-(3,6-Dimethylpyrazinyl)ethan-1-one 1-(3,6-Dimethylpyrazinyl)ethanone, 9CI Ethanone, 1-(3,6-dimethyl-2-pyrazinyl)- Ethanone, 1-(3,6-dimethylpyrazinyl)- Pyrazine, 2-acetyl-3,6-dimethyl C8H10N2O 150.1778 150.079312952 1-(3,6-dimethylpyrazin-2-yl)ethan-1-one 1-(3,6-dimethylpyrazin-2-yl)ethanone 54300-09-3 CC(=O)C1=C(C)N=CC(C)=N1 InChI=1S/C8H10N2O/c1-5-4-9-6(2)8(10-5)7(3)11/h4H,1-3H3 JFUVDGXTDCVGHA-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Aryl alkyl ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic heteromonocyclic compounds Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrazines Aromatic heteromonocyclic compound Aryl alkyl ketone Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyrazine logp 0.81 ALOGPS logs -0.92 ALOGPS solubility 1.80e+01 g/l ALOGPS logp -0.26 ChemAxon pka_strongest_acidic 14.67 ChemAxon pka_strongest_basic 0.41 ChemAxon iupac 1-(3,6-dimethylpyrazin-2-yl)ethan-1-one ChemAxon average_mass 150.1778 ChemAxon mono_mass 150.079312952 ChemAxon smiles CC(=O)C1=C(C)N=CC(C)=N1 ChemAxon formula C8H10N2O ChemAxon inchi InChI=1S/C8H10N2O/c1-5-4-9-6(2)8(10-5)7(3)11/h4H,1-3H3 ChemAxon inchikey JFUVDGXTDCVGHA-UHFFFAOYSA-N ChemAxon polar_surface_area 42.85 ChemAxon refractivity 40.96 ChemAxon polarizability 16 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23183 Specdb::CMs 162949 Specdb::MsIr 8452 Specdb::MsIr 8453 Specdb::NmrOneD 37902 Specdb::NmrOneD 37903 Specdb::NmrOneD 37904 Specdb::NmrOneD 37905 Specdb::NmrOneD 37906 Specdb::NmrOneD 37907 Specdb::NmrOneD 37908 Specdb::NmrOneD 37909 Specdb::NmrOneD 37910 Specdb::NmrOneD 37911 Specdb::NmrOneD 37912 Specdb::NmrOneD 37913 Specdb::NmrOneD 37914 Specdb::NmrOneD 37915 Specdb::NmrOneD 37916 Specdb::NmrOneD 37917 Specdb::NmrOneD 37918 Specdb::NmrOneD 37919 Specdb::NmrOneD 37920 Specdb::NmrOneD 37921 Specdb::MsMs 317434 Specdb::MsMs 317435 Specdb::MsMs 317436 Specdb::MsMs 363907 Specdb::MsMs 363908 Specdb::MsMs 363909 Specdb::MsMs 2470311 Specdb::MsMs 2470312 Specdb::MsMs 2470313 Specdb::MsMs 2494820 Specdb::MsMs 2494821 Specdb::MsMs 2494822 HMDB39998 #<Reference:0x000055ce316bcd30> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 hazelnut popcorn roasted