1.0 2010-04-08 22:04:45 UTC 2015-07-20 21:35:47 UTC FDB000908 4,5-Dihydro-1-benzoxepin-3(2H)-one Compd. and derivs. are flavorants with watermelon like taste and odour C10H10O2 162.1852 162.068079564 2,3,4,5-tetrahydro-1-benzoxepin-3-one 4,5-dihydro-2H-1-benzoxepin-3-one 35783-10-9 O=C1CCC2=CC=CC=C2OC1 InChI=1S/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2 KKXKJOBVUSXAFR-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). Benzoxepines Organic compounds Organoheterocyclic compounds Benzoxepines Aromatic heteropolycyclic compounds Alkyl aryl ethers Benzenoids Cyclic ketones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzoxepine Carbonyl group Cyclic ketone Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 1.51 ALOGPS logs -1.71 ALOGPS solubility 3.17e+00 g/l ALOGPS logp 1.93 ChemAxon pka_strongest_acidic 18.56 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 2,3,4,5-tetrahydro-1-benzoxepin-3-one ChemAxon average_mass 162.1852 ChemAxon mono_mass 162.068079564 ChemAxon smiles O=C1CCC2=CC=CC=C2OC1 ChemAxon formula C10H10O2 ChemAxon inchi InChI=1S/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2 ChemAxon inchikey KKXKJOBVUSXAFR-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 45.42 ChemAxon polarizability 16.9 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 3619 Specdb::MsIr 3620 Specdb::CMs 11383 Specdb::CMs 167331 Specdb::MsMs 59229 Specdb::MsMs 59230 Specdb::MsMs 59231 Specdb::MsMs 115317 Specdb::MsMs 115318 Specdb::MsMs 115319 Specdb::MsMs 2775983 Specdb::MsMs 2775984 Specdb::MsMs 2775985 Specdb::MsMs 2906208 Specdb::MsMs 2906209 Specdb::MsMs 2906210 Specdb::NmrOneD 159110 Specdb::NmrOneD 159111 Specdb::NmrOneD 159112 Specdb::NmrOneD 159113 Specdb::NmrOneD 159114 Specdb::NmrOneD 159115 Specdb::NmrOneD 159116 Specdb::NmrOneD 159117 Specdb::NmrOneD 159118 Specdb::NmrOneD 159119 Specdb::NmrOneD 159120 Specdb::NmrOneD 159121 Specdb::NmrOneD 159122 Specdb::NmrOneD 159123 Specdb::NmrOneD 159124 Specdb::NmrOneD 159125 Specdb::NmrOneD 159126 Specdb::NmrOneD 159127 Specdb::NmrOneD 159128 Specdb::NmrOneD 159129 HMDB29714 #<Reference:0x000055ce2ef43d58>