1.0 2010-04-08 22:09:29 UTC 2019-11-26 03:04:36 UTC FDB011131 2-Acetyl-5-methylthiophene Organoleptic. Constituent of coffee aroma. 2-Acetyl-5-methylthiophene is found in coffee and coffee products. -Methyl-5-acetylthiophene 1-(5-Methyl-2-thienyl)-ethanone 1-(5-Methyl-2-thienyl)ethan-1-one 1-(5-Methyl-2-thienyl)ethanone 1-(5-Methyl-2-thienyl)ethanone, 9CI 1-(5-methylthiophen-2-yl)ethanone 2-Methyl-5-acetylthiophene 5-Methyl-2-acetylthiophene Ethanone, 1-(5-methyl-2-thienyl)- Ketone, methyl 5-methyl-2-thienyl Methyl 5-methyl-2-thienyl ketone Methylthienylcetone Thiophene, 2-acetyl-5-methyl C7H8OS 140.203 140.029585568 1-(5-methylthiophen-2-yl)ethan-1-one 1-(5-methylthiophen-2-yl)ethanone 13679-74-8 CC(=O)C1=CC=C(C)S1 InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 YOSDTJYMDAEEAZ-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 2,5-disubstituted thiophenes Heteroaromatic compounds Hydrocarbon derivatives Organic oxides 2,5-disubstituted thiophene Aromatic heteromonocyclic compound Aryl alkyl ketone Heteroaromatic compound Hydrocarbon derivative Organic oxide Organoheterocyclic compound Thiophene logp 1.67 ALOGPS logs -2.35 ALOGPS solubility 6.32e-01 g/l ALOGPS melting_point Mp 25° logp 2.09 ChemAxon pka_strongest_acidic 15.16 ChemAxon pka_strongest_basic -7.8 ChemAxon iupac 1-(5-methylthiophen-2-yl)ethan-1-one ChemAxon average_mass 140.203 ChemAxon mono_mass 140.029585568 ChemAxon smiles CC(=O)C1=CC=C(C)S1 ChemAxon formula C7H8OS ChemAxon inchi InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 ChemAxon inchikey YOSDTJYMDAEEAZ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 38.41 ChemAxon polarizability 14.9 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5977 Specdb::MsIr 5978 Specdb::CMs 11382 Specdb::CMs 28922 Specdb::CMs 101305 Specdb::CMs 165398 Specdb::MsMs 44154 Specdb::MsMs 44155 Specdb::MsMs 44156 Specdb::MsMs 153585 Specdb::MsMs 153586 Specdb::MsMs 153587 Specdb::MsMs 2700586 Specdb::MsMs 2700587 Specdb::MsMs 2700588 Specdb::MsMs 3005157 Specdb::MsMs 3005158 Specdb::MsMs 3005159 HMDB33130 #<Reference:0x000055ce32c9e590> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390