1.0 2010-04-08 22:14:41 UTC 2019-11-26 03:18:07 UTC FDB019936 2-Acetyl-5-methylpyridine Component of roasting coffee aroma. 2-Acetyl-5-methylpyridine is found in coffee and coffee products. 1-(5-Methyl-2-pyridinyl)ethanone, 9CI 2-Acetyl-5-picoline Methyl 5-methyl-2-pyridyl ketone, 8CI C8H9NO 135.1632 135.068413915 1-(5-methylpyridin-2-yl)ethan-1-one 1-(5-methylpyridin-2-yl)ethanone 5308-63-4 CC(=O)C1=NC=C(C)C=C1 InChI=1S/C8H9NO/c1-6-3-4-8(7(2)10)9-5-6/h3-5H,1-2H3 SBFBKLLKNHMBOH-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 Methylpyridines Organic oxides Organonitrogen compounds Organopnictogen compounds Aromatic heteromonocyclic compound Aryl alkyl ketone Azacycle Heteroaromatic compound Hydrocarbon derivative Methylpyridine Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyridine logp 1.06 ALOGPS logs -0.34 ALOGPS solubility 6.14e+01 g/l ALOGPS logp 1.21 ChemAxon pka_strongest_acidic 15.16 ChemAxon pka_strongest_basic 3.18 ChemAxon iupac 1-(5-methylpyridin-2-yl)ethan-1-one ChemAxon average_mass 135.1632 ChemAxon mono_mass 135.068413915 ChemAxon smiles CC(=O)C1=NC=C(C)C=C1 ChemAxon formula C8H9NO ChemAxon inchi InChI=1S/C8H9NO/c1-6-3-4-8(7(2)10)9-5-6/h3-5H,1-2H3 ChemAxon inchikey SBFBKLLKNHMBOH-UHFFFAOYSA-N ChemAxon polar_surface_area 29.96 ChemAxon refractivity 38.97 ChemAxon polarizability 14.65 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8804 Specdb::MsIr 8805 Specdb::CMs 24353 Specdb::CMs 154005 Specdb::MsMs 319933 Specdb::MsMs 319934 Specdb::MsMs 319935 Specdb::MsMs 367198 Specdb::MsMs 367199 Specdb::MsMs 367200 Specdb::MsMs 2670061 Specdb::MsMs 2670062 Specdb::MsMs 2670063 Specdb::MsMs 3007960 Specdb::MsMs 3007961 Specdb::MsMs 3007962 Specdb::NmrOneD 39122 Specdb::NmrOneD 39123 Specdb::NmrOneD 39124 Specdb::NmrOneD 39125 Specdb::NmrOneD 39126 Specdb::NmrOneD 39127 Specdb::NmrOneD 39128 Specdb::NmrOneD 39129 Specdb::NmrOneD 39130 Specdb::NmrOneD 39131 Specdb::NmrOneD 39132 Specdb::NmrOneD 39133 Specdb::NmrOneD 39134 Specdb::NmrOneD 39135 Specdb::NmrOneD 39136 Specdb::NmrOneD 39137 Specdb::NmrOneD 39138 Specdb::NmrOneD 39139 Specdb::NmrOneD 39140 Specdb::NmrOneD 39141 HMDB40222 #<Reference:0x000055ce304ed708> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390