1.0 2010-04-08 22:09:55 UTC 2019-11-26 03:05:51 UTC FDB011972 Methyl hydrogen fumarate Found in Mexican marigold Tagetes minuta (2E)-4-methoxy-4-oxo-2-butenoic acid 2-Butenedioic acid (E)-, monomethyl ester Fumaric acid monomethyl ester Fumaric acid, methyl ester Fumaric acid, monomethyl ester Methyl hydrogen fumarate Mono-methyl fumarate Monomethyl fumarate C5H6O4 130.0987 130.02660868 (2Z)-4-methoxy-4-oxobut-2-enoic acid (2Z)-4-methoxy-4-oxobut-2-enoic acid 2756-87-8 COC(=O)\C=C/C(O)=O InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2- NKHAVTQWNUWKEO-IHWYPQMZSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Enoate esters Hydrocarbon derivatives Methyl esters Organic oxides Unsaturated fatty acids Aliphatic acyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Hydrocarbon derivative Methyl ester Organic oxide Organic oxygen compound Organooxygen compound Unsaturated fatty acid logp 0.39 ALOGPS logs -0.51 ALOGPS solubility 4.01e+01 g/l ALOGPS melting_point Mp 144.5° logp 0.34 ChemAxon pka_strongest_acidic 2.91 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac (2Z)-4-methoxy-4-oxobut-2-enoic acid ChemAxon average_mass 130.0987 ChemAxon mono_mass 130.02660868 ChemAxon smiles COC(=O)\C=C/C(O)=O ChemAxon formula C5H6O4 ChemAxon inchi InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2- ChemAxon inchikey NKHAVTQWNUWKEO-IHWYPQMZSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 29.38 ChemAxon polarizability 11.31 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 75786 Specdb::MsMs 75787 Specdb::MsMs 75788 Specdb::MsMs 135492 Specdb::MsMs 135493 Specdb::MsMs 135494 Specdb::MsMs 2749474 Specdb::MsMs 2749475 Specdb::MsMs 2749476 Specdb::MsMs 2933307 Specdb::MsMs 2933308 Specdb::MsMs 2933309 Specdb::MsIr 6272 Specdb::MsIr 6273 Specdb::MsIr 6274 Specdb::NmrOneD 122958 Specdb::NmrOneD 122959 Specdb::NmrOneD 122960 Specdb::NmrOneD 122961 Specdb::NmrOneD 122962 Specdb::NmrOneD 122963 Specdb::NmrOneD 122964 Specdb::NmrOneD 122965 Specdb::NmrOneD 122966 Specdb::NmrOneD 122967 Specdb::NmrOneD 122968 Specdb::NmrOneD 122969 Specdb::NmrOneD 122970 Specdb::NmrOneD 122971 Specdb::NmrOneD 122972 Specdb::NmrOneD 122973 Specdb::NmrOneD 122974 Specdb::NmrOneD 122975 Specdb::NmrOneD 122976 Specdb::NmrOneD 122977 Specdb::CMs 23608 Specdb::CMs 27744 Specdb::CMs 43515 Specdb::CMs 101404 Specdb::CMs 135462 Specdb::CMs 143196 HMDB33809 #<Reference:0x000055ce32386b60> Herbs and Spices Unknown generic