1.02010-04-08 22:04:48 UTC2019-11-26 02:55:46 UTCFDB001016Ethyl nicotinateEthyl nicotinate, also known as nicotine acid ethyl ester or mucotherm, is a member of the class of compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Ethyl nicotinate is soluble (in water) and a strong basic compound (based on its pKa). Ethyl nicotinate can be found in sweet orange, which makes ethyl nicotinate a potential biomarker for the consumption of this food product. Ethyl nicotinate exists in all eukaryotes, ranging from yeast to humans.β-Pyridinecarboxylic acid ethyl ester3-(Ethoxycarbonyl)pyridine3-Carbethoxypyridine3-Pyridinecarboxylic acid, ethyl esterbeta-Pyridinecarboxylic acid ethyl esterEthyl 3-pyridinecarboxylateEthyl nicotinateEthylnicotinateNicotinic acid ethyl esterPicolinic acid ethyl esterC8H9NO2151.1626151.063328537ethyl pyridine-3-carboxylatenicotinic acid, ethyl ester614-18-6CCOC(=O)C1=CN=CC=C1InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3XBLVHTDFJBKJLG-UHFFFAOYSA-N belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.Pyridinecarboxylic acidsOrganic compoundsOrganoheterocyclic compoundsPyridines and derivativesPyridinecarboxylic acids and derivativesAromatic heteromonocyclic compoundsAzacyclic compoundsCarboxylic acid estersHeteroaromatic compoundsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOrganonitrogen compoundsOrganooxygen compoundsOrganopnictogen compoundsAromatic heteromonocyclic compoundAzacycleCarboxylic acid derivativeCarboxylic acid esterHeteroaromatic compoundHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPyridine carboxylic acidlogp1.17logs-0.12solubility1.14e+02 g/lmelting_pointMp 126-127° (as hydrochloride)logp1.12pka_strongest_basic3.24iupacethyl pyridine-3-carboxylateaverage_mass151.1626mono_mass151.063328537smilesCCOC(=O)C1=CN=CC=C1formulaC8H9NO2inchiInChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3inchikeyXBLVHTDFJBKJLG-UHFFFAOYSA-Npolar_surface_area39.19refractivity40.68polarizability15.3rotatable_bond_count3acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::CMs2663Specdb::CMs131175Specdb::CMs138909Specdb::MsIr9728Specdb::MsIr9729Specdb::NmrOneD4507Specdb::NmrOneD4633Specdb::NmrOneD53242Specdb::NmrOneD53243Specdb::NmrOneD53244Specdb::NmrOneD53245Specdb::NmrOneD53246Specdb::NmrOneD53247Specdb::NmrOneD53248Specdb::NmrOneD53249Specdb::NmrOneD53250Specdb::NmrOneD53251Specdb::NmrOneD53252Specdb::NmrOneD53253Specdb::NmrOneD53254Specdb::NmrOneD53255Specdb::NmrOneD53256Specdb::NmrOneD53257Specdb::NmrOneD53258Specdb::NmrOneD53259Specdb::NmrOneD53260Specdb::NmrOneD53261Specdb::MsMs63366Specdb::MsMs63367Specdb::MsMs63368Specdb::MsMs120315Specdb::MsMs120316Specdb::MsMs120317Specdb::MsMs2379549Specdb::MsMs2379550Specdb::MsMs2379551Specdb::MsMs2556756Specdb::MsMs2556757Specdb::MsMs2556758547291BeerType 2specific1.51.51.5mg/100 gSweet orangeType 1specificCitrus sinensis2711