1.0 2010-04-08 22:14:15 UTC 2025-11-19 02:18:42 UTC FDB019290 2,3,6,7-Tetrahydro-7-methylcyclopent[b]azepin-8(1H)-one 2,3,6,7-Tetrahydro-7-methylcyclopent[b]azepin-8(1H)-one is a proline-derived Maillard product with bitter taste. It is found in roasted malt, wort, beer, cereals and cereal products. C10H13NO 163.2163 163.099714043 7-methyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one 7-methyl-1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one 97826-67-0 CC1CC2=C(NCCC=C2)C1=O InChI=1S/C10H13NO/c1-7-6-8-4-2-3-5-11-9(8)10(7)12/h2,4,7,11H,3,5-6H2,1H3 ILPLRBRVDMHSCS-UHFFFAOYSA-N belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Azepines Organic compounds Organoheterocyclic compounds Azepines Aliphatic heteropolycyclic compounds Azacyclic compounds Dialkylamines Enamines Hydrocarbon derivatives Ketones Organic oxides Organopnictogen compounds Aliphatic heteropolycyclic compound Amine Azacycle Azepine Carbonyl group Enamine Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary aliphatic amine Secondary amine logp 1.27 ALOGPS logs -1.31 ALOGPS solubility 8.01e+00 g/l ALOGPS logp 1.16 ChemAxon pka_strongest_basic 4.02 ChemAxon iupac 7-methyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one ChemAxon average_mass 163.2163 ChemAxon mono_mass 163.099714043 ChemAxon smiles CC1CC2=C(NCCC=C2)C1=O ChemAxon formula C10H13NO ChemAxon inchi InChI=1S/C10H13NO/c1-7-6-8-4-2-3-5-11-9(8)10(7)12/h2,4,7,11H,3,5-6H2,1H3 ChemAxon inchikey ILPLRBRVDMHSCS-UHFFFAOYSA-N ChemAxon polar_surface_area 29.1 ChemAxon refractivity 50.58 ChemAxon polarizability 18.25 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26086 Specdb::CMs 169247 Specdb::MsIr 8237 Specdb::MsIr 8238 Specdb::MsIr 8239 Specdb::NmrOneD 34262 Specdb::NmrOneD 34263 Specdb::NmrOneD 34264 Specdb::NmrOneD 34265 Specdb::NmrOneD 34266 Specdb::NmrOneD 34267 Specdb::NmrOneD 34268 Specdb::NmrOneD 34269 Specdb::NmrOneD 34270 Specdb::NmrOneD 34271 Specdb::NmrOneD 34272 Specdb::NmrOneD 34273 Specdb::NmrOneD 34274 Specdb::NmrOneD 34275 Specdb::NmrOneD 34276 Specdb::NmrOneD 34277 Specdb::NmrOneD 34278 Specdb::NmrOneD 34279 Specdb::NmrOneD 34280 Specdb::NmrOneD 34281 Specdb::MsMs 84555 Specdb::MsMs 84556 Specdb::MsMs 84557 Specdb::MsMs 146442 Specdb::MsMs 146443 Specdb::MsMs 146444 Specdb::MsMs 2278754 Specdb::MsMs 2278755 Specdb::MsMs 2278756 Specdb::MsMs 3089923 Specdb::MsMs 3089924 Specdb::MsMs 3089925 HMDB39661 #<Reference:0x000055ce32b5c3f8> Alcoholic beverages Unknown generic Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic