1.0 2010-04-08 22:14:15 UTC 2015-07-21 06:34:44 UTC FDB019292 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one Proline-specific Maillard product. Flavouring ingredient 2,3,4,5,6,7-hexahydro-cyclopent[b]azepin-8(1h)-one C9H13NO 151.2056 151.099714043 1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one 1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]azepin-8-one 81978-77-0 O=C1CCC2=C1NCCCC2 InChI=1S/C9H13NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h10H,1-6H2 XZTJVKYWRODILK-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 0.87 ALOGPS logs -1.53 ALOGPS solubility 4.50e+00 g/l ALOGPS melting_point Mp 82° logp 0.98 ChemAxon pka_strongest_basic 4.31 ChemAxon iupac 1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one ChemAxon average_mass 151.2056 ChemAxon mono_mass 151.099714043 ChemAxon smiles O=C1CCC2=C1NCCCC2 ChemAxon formula C9H13NO ChemAxon inchi InChI=1S/C9H13NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h10H,1-6H2 ChemAxon inchikey XZTJVKYWRODILK-UHFFFAOYSA-N ChemAxon polar_surface_area 29.1 ChemAxon refractivity 44.89 ChemAxon polarizability 16.98 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8243 Specdb::MsIr 8244 Specdb::MsIr 8245 Specdb::CMs 14695 Specdb::CMs 133167 Specdb::CMs 140901 Specdb::MsMs 74871 Specdb::MsMs 74872 Specdb::MsMs 74873 Specdb::MsMs 134388 Specdb::MsMs 134389 Specdb::MsMs 134390 Specdb::MsMs 2442430 Specdb::MsMs 2442431 Specdb::MsMs 2442432 Specdb::MsMs 2520722 Specdb::MsMs 2520723 Specdb::MsMs 2520724 Specdb::NmrOneD 34302 Specdb::NmrOneD 34303 Specdb::NmrOneD 34304 Specdb::NmrOneD 34305 Specdb::NmrOneD 34306 Specdb::NmrOneD 34307 Specdb::NmrOneD 34308 Specdb::NmrOneD 34309 Specdb::NmrOneD 34310 Specdb::NmrOneD 34311 Specdb::NmrOneD 34312 Specdb::NmrOneD 34313 Specdb::NmrOneD 34314 Specdb::NmrOneD 34315 Specdb::NmrOneD 34316 Specdb::NmrOneD 34317 Specdb::NmrOneD 34318 Specdb::NmrOneD 34319 Specdb::NmrOneD 34320 Specdb::NmrOneD 34321 HMDB39663 #<Reference:0x000055ce3236d548>