1.0 2010-04-08 22:04:45 UTC 2019-11-26 02:55:34 UTC FDB000878 Wine lactone Constituent of wine Wine lactone is a pleasant smelling compound found naturally in apples, orange juice, grapefruit juice, orange essential oil, clementine peel oil and various grape wines. Wine lactone is found in alcoholic beverages. Wine lactone C10H14O2 166.217 166.099379692 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-one wine lactone 182699-77-0 CC1C2CCC(C)=CC2OC1=O InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3 NQWBFQXRASPNLB-UHFFFAOYSA-N belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Benzofurans Organic compounds Organoheterocyclic compounds Benzofurans Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compound Benzofuran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Tetrahydrofuran logp 2.37 ALOGPS logs -1.61 ALOGPS solubility 4.12e+00 g/l ALOGPS melting_point Mp 48-50° logp 2.01 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-one ChemAxon average_mass 166.217 ChemAxon mono_mass 166.099379692 ChemAxon smiles CC1C2CCC(C)=CC2OC1=O ChemAxon formula C10H14O2 ChemAxon inchi InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3 ChemAxon inchikey NQWBFQXRASPNLB-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 46.34 ChemAxon polarizability 18.21 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14370 Specdb::CMs 160320 Specdb::NmrOneD 16002 Specdb::NmrOneD 16003 Specdb::NmrOneD 16004 Specdb::NmrOneD 16005 Specdb::NmrOneD 16006 Specdb::NmrOneD 16007 Specdb::NmrOneD 16008 Specdb::NmrOneD 16009 Specdb::NmrOneD 16010 Specdb::NmrOneD 16011 Specdb::NmrOneD 16012 Specdb::NmrOneD 16013 Specdb::NmrOneD 16014 Specdb::NmrOneD 16015 Specdb::NmrOneD 16016 Specdb::NmrOneD 16017 Specdb::NmrOneD 16018 Specdb::NmrOneD 16019 Specdb::NmrOneD 16020 Specdb::NmrOneD 16021 Specdb::MsMs 17117 Specdb::MsMs 17118 Specdb::MsMs 17119 Specdb::MsMs 2607657 Specdb::MsMs 2607658 Specdb::MsMs 2607659 Specdb::MsMs 10445 Specdb::MsMs 10446 Specdb::MsMs 10447 Specdb::MsMs 2354422 Specdb::MsMs 2354423 Specdb::MsMs 2354424 Alcoholic beverages Unknown generic coconut dill spice spicy sweet