1.0 2010-04-08 22:09:10 UTC 2020-02-24 19:10:59 UTC FDB010536 4-Hydroxyphthalide Constituent of oats (Avena sativa). 4-Hydroxyphthalide is found in oat and cereals and cereal products. 4-Hydroxy-1(3H)-isobenzofuranone, 9CI C8H6O3 150.1314 150.031694058 4-hydroxy-1,3-dihydro-2-benzofuran-1-one 4-hydroxy-3H-2-benzofuran-1-one 13161-32-5 OC1=CC=CC2=C1COC2=O InChI=1S/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,9H,4H2 ZSCIMKFWMUXNBS-UHFFFAOYSA-N belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. Phthalides Organic compounds Organoheterocyclic compounds Isocoumarans Isobenzofuranones Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carboxylic acid esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Oxacyclic compounds 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic heteropolycyclic compound Benzenoid Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Phthalide logp 1.49 ALOGPS logs -0.84 ALOGPS solubility 2.15e+01 g/l ALOGPS melting_point Mp 255-256° logp 1.22 ChemAxon pka_strongest_acidic 8.23 ChemAxon pka_strongest_basic -6.1 ChemAxon iupac 4-hydroxy-1,3-dihydro-2-benzofuran-1-one ChemAxon average_mass 150.1314 ChemAxon mono_mass 150.031694058 ChemAxon smiles OC1=CC=CC2=C1COC2=O ChemAxon formula C8H6O3 ChemAxon inchi InChI=1S/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,9H,4H2 ChemAxon inchikey ZSCIMKFWMUXNBS-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 38.62 ChemAxon polarizability 13.95 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5599 Specdb::MsIr 5600 Specdb::MsIr 5601 Specdb::CMs 20894 Specdb::CMs 42872 Specdb::CMs 160397 Specdb::MsMs 10169 Specdb::MsMs 10170 Specdb::MsMs 10171 Specdb::MsMs 16841 Specdb::MsMs 16842 Specdb::MsMs 16843 Specdb::MsMs 3039787 Specdb::MsMs 3039788 Specdb::MsMs 3039789 Specdb::MsMs 3100782 Specdb::MsMs 3100783 Specdb::MsMs 3100784 Specdb::NmrOneD 114078 Specdb::NmrOneD 114079 Specdb::NmrOneD 114080 Specdb::NmrOneD 114081 Specdb::NmrOneD 114082 Specdb::NmrOneD 114083 Specdb::NmrOneD 114084 Specdb::NmrOneD 114085 Specdb::NmrOneD 114086 Specdb::NmrOneD 114087 Specdb::NmrOneD 114088 Specdb::NmrOneD 114089 Specdb::NmrOneD 114090 Specdb::NmrOneD 114091 Specdb::NmrOneD 114092 Specdb::NmrOneD 114093 Specdb::NmrOneD 114094 Specdb::NmrOneD 114095 Specdb::NmrOneD 114096 Specdb::NmrOneD 114097 HMDB32598 #<Reference:0x000055ce315d5520> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498