1.0 2010-04-08 22:14:05 UTC 2019-11-26 03:16:59 UTC FDB019022 2-Hydroxy-4'-methoxyphloretic acid Constituent of wheat, rye (Secale cereale), and barley (Hordeum vulgore). 2-Hydroxy-4'-methoxyphloretic acid is found in cereals and cereal products and rye. 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid C10H12O4 196.1999 196.073558872 2-hydroxy-3-(4-methoxyphenyl)propanoic acid 2-hydroxy-3-(4-methoxyphenyl)propanoic acid 28030-15-1 COC1=CC=C(CC(O)C(O)=O)C=C1 InChI=1S/C10H12O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13) GEDLJGYFEOYKEG-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Phenylpropanoic acids Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Aromatic homomonocyclic compounds Alkyl aryl ethers Alpha hydroxy acids and derivatives Anisoles Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Secondary alcohols 3-phenylpropanoic-acid Alcohol Alkyl aryl ether Alpha-hydroxy acid Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Hydrocarbon derivative Hydroxy acid Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound Secondary alcohol logp 0.92 ALOGPS logs -1.45 ALOGPS solubility 7.02e+00 g/l ALOGPS melting_point Mp 104-105° (88°) logp 1.03 ChemAxon pka_strongest_acidic 3.68 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 2-hydroxy-3-(4-methoxyphenyl)propanoic acid ChemAxon average_mass 196.1999 ChemAxon mono_mass 196.073558872 ChemAxon smiles COC1=CC=C(CC(O)C(O)=O)C=C1 ChemAxon formula C10H12O4 ChemAxon inchi InChI=1S/C10H12O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13) ChemAxon inchikey GEDLJGYFEOYKEG-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 49.92 ChemAxon polarizability 19.8 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 74295 Specdb::MsMs 74296 Specdb::MsMs 74297 Specdb::MsMs 133647 Specdb::MsMs 133648 Specdb::MsMs 133649 Specdb::MsMs 2818008 Specdb::MsMs 2818009 Specdb::MsMs 2818010 Specdb::MsMs 2887771 Specdb::MsMs 2887772 Specdb::MsMs 2887773 Specdb::CMs 18640 Specdb::CMs 46402 Specdb::CMs 137662 Specdb::CMs 145396 Specdb::MsIr 8152 Specdb::MsIr 8153 Specdb::MsIr 8154 Specdb::NmrOneD 33062 Specdb::NmrOneD 33063 Specdb::NmrOneD 33064 Specdb::NmrOneD 33065 Specdb::NmrOneD 33066 Specdb::NmrOneD 33067 Specdb::NmrOneD 33068 Specdb::NmrOneD 33069 Specdb::NmrOneD 33070 Specdb::NmrOneD 33071 Specdb::NmrOneD 33072 Specdb::NmrOneD 33073 Specdb::NmrOneD 33074 Specdb::NmrOneD 33075 Specdb::NmrOneD 33076 Specdb::NmrOneD 33077 Specdb::NmrOneD 33078 Specdb::NmrOneD 33079 Specdb::NmrOneD 33080 Specdb::NmrOneD 33081 HMDB39427 #<Reference:0x000055ce31a8c258> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Rye Type 1 specific Secale cereale 4550