3-ETHYLPYRIDINE (CED0017990)

Record Information
Version1.0
Creation Date2016-05-19 02:05:24 UTC
Update Date2026-08-24 09:39:55 UTC
Accession NumberCHEM005700
Identification
Common Name3-ETHYLPYRIDINE
ClassSmall Molecule
Description
3-ETHYLPYRIDINE belongs to the pyridines and derivatives, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C7H9N and an average molecular weight of 107.15 g/mol. Industrially, it is utilized as a fragrance, as well as a flavouring and nutrient. The substance is found in or released from 15 recorded sources across several categories. Within household cleaning and consumer products, it is associated with perfumes within detergents and soaps, cigar cigarettes, pipe accessories, tobacco product cases, and non electric simulated smoking devices, among two others. In the sector of electrical and electronic equipment, it is linked to electrodes, fixed capacitors and their manufacture, hybrid capacitors, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. Additionally, it is found in food, food processing, and cookware, specifically regarding food preservation, food contact materials, and fermentation processes for beer. Recorded exposure routes for this compound include touch, oral, and inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
3-Ethyl-pyridineChEMBL, HMDB
5-EthylpyridineHMDB
beta-EthylpyridineHMDB
beta-LutidineHMDB
FEMA 3394HMDB
Chemical FormulaC7H9N
Average Molecular Mass107.153 g/mol
Monoisotopic Mass107.073 g/mol
CAS Registry Number536-78-7
IUPAC Name3-ethylpyridine
Traditional Name3-ethylpyridine
SMILESCCC1=CC=CN=C1
InChI IdentifierInChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3
InChI KeyMFEIKQPHQINPRI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility79.9 g/LALOGPS
logP1.63ALOGPS
logP1.71ChemAxon
logS-0.13ALOGPS
pKa (Strongest Basic)5.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.54 m³·mol⁻¹ChemAxon
Polarizability12.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-054o-9200000000-c85443d03c0dad8ae6cdNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4l-9300000000-3d7643270a02c984a0d8Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-054o-9200000000-c85443d03c0dad8ae6cdNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4l-9300000000-3d7643270a02c984a0d8Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4l-9300000000-5f81698cf846465a7786Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-29fa911bd15c8e816b3bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-6900000000-25cdee524dada460c75bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ugi-9000000000-b571c0a253d4436cb32cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-9304cd8285532c7befefNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1900000000-5f0c80a15152112918e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kdi-9100000000-05c100fbc8efaa7ee646Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-95c37ad0f0f4fd79f7e2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-9800000000-6cbd189a7de0e50720ffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-e4cab07afadca54be2feNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-8be2dce44393335479beNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a59-9500000000-7a134d7e8458a43c62d2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fw9-9000000000-8289d157bf0984e5bea9Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
235.0Log mg/kg[130:420]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
568Tobacco Product Moisture ControlHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)1.55698
Cytochrome P450 2E1 structureClick to view 3D structureCytochrome P450 2E1P05181HumansPredicted (SEA)0.934191
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)68.1959
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)415.403
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)14.8692
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)546.112
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)224.906
Click to view 3D structureThromboxane-A synthaseP24557HumansPredicted (SEA)9.18621
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)31.2954
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)465.383
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)45.5418
Click to view 3D structureCytochrome P450 2A5P20852Mus musculusPredicted (SEA)0.700643
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)93.4969
Click to view 3D structureLycopene beta-cyclaseP21687Pantoea ananasPredicted (SEA)1.86838
Click to view 3D structureThromboxane-A synthaseP49430Rattus norvegicusPredicted (SEA)0.544945
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)125.649
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)485.312
Cytochrome P450 11B1, mitochondrial structureClick to view 3D structureCytochrome P450 11B1, mitochondrialP15538HumansPredicted (SEA)21.175
Cytochrome P450 11B2, mitochondrial structureClick to view 3D structureCytochrome P450 11B2, mitochondrialP19099HumansPredicted (SEA)21.4085
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)485.312
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P36544HumansPredicted (SEA)75.0467
Click to view 3D structurePrimary amine oxidaseQ43077Pisum sativumPredicted (SEA)0.622794
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)410.343
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-7Q05941Rattus norvegicusPredicted (SEA)20.63
5-hydroxytryptamine receptor 3A structureClick to view 3D structure5-hydroxytryptamine receptor 3AP46098HumansPredicted (SEA)193.611
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0029734
FooDB IDFDB000930
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21105905
ChEBI ID127904
PubChem Compound ID10823
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.