1.0 2010-04-08 22:14:56 UTC 2015-07-21 06:44:18 UTC FDB020295 1,4-Benzodioxin-2(3H)-one Patented as food aroma and flavour enhancer C8H6O3 150.1314 150.031694058 2,3-dihydro-1,4-benzodioxin-2-one 3H-1,4-benzodioxin-2-one O=C1COC2=CC=CC=C2O1 InChI=1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2 ULEKGOXADQVOIF-UHFFFAOYSA-N belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring. Benzo-1,4-dioxanes Organic compounds Organoheterocyclic compounds Benzodioxanes Benzo-1,4-dioxanes Aromatic heteropolycyclic compounds Alkyl aryl ethers Benzenoids Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Para dioxins Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzo-1,4-dioxane Carbonyl group Carboxylic acid derivative Carboxylic acid ester Ether Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Para-dioxin logp 1.12 ALOGPS logs -1.03 ALOGPS solubility 1.41e+01 g/l ALOGPS melting_point Mp 55° logp 1.12 ChemAxon pka_strongest_basic -5 ChemAxon iupac 2,3-dihydro-1,4-benzodioxin-2-one ChemAxon average_mass 150.1314 ChemAxon mono_mass 150.031694058 ChemAxon smiles O=C1COC2=CC=CC=C2O1 ChemAxon formula C8H6O3 ChemAxon inchi InChI=1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2 ChemAxon inchikey ULEKGOXADQVOIF-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 37.09 ChemAxon polarizability 14.02 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16525 Specdb::CMs 137971 Specdb::CMs 145705 Specdb::MsIr 8991 Specdb::MsIr 8992 Specdb::MsMs 302524 Specdb::MsMs 302525 Specdb::MsMs 302526 Specdb::MsMs 345274 Specdb::MsMs 345275 Specdb::MsMs 345276 Specdb::MsMs 2717292 Specdb::MsMs 2717293 Specdb::MsMs 2717294 Specdb::MsMs 2961678 Specdb::MsMs 2961679 Specdb::MsMs 2961680 Specdb::NmrOneD 41102 Specdb::NmrOneD 41103 Specdb::NmrOneD 41104 Specdb::NmrOneD 41105 Specdb::NmrOneD 41106 Specdb::NmrOneD 41107 Specdb::NmrOneD 41108 Specdb::NmrOneD 41109 Specdb::NmrOneD 41110 Specdb::NmrOneD 41111 Specdb::NmrOneD 41112 Specdb::NmrOneD 41113 Specdb::NmrOneD 41114 Specdb::NmrOneD 41115 Specdb::NmrOneD 41116 Specdb::NmrOneD 41117 Specdb::NmrOneD 41118 Specdb::NmrOneD 41119 Specdb::NmrOneD 41120 Specdb::NmrOneD 41121 HMDB40528 #<Reference:0x000055ce31db1668>