Record Information
Version1.0
Creation date2010-04-08 22:04:46 UTC
Update date2018-01-23 18:46:54 UTC
Primary IDFDB000925
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Ethyl-2-methylpyridine
DescriptionPresent in dry red beans, cocoa, tea and whisky. Flavouring agent. 5-Ethyl-2-methylpyridine is found in many foods, some of which are tea, pulses, cocoa and cocoa products, and peppermint.
CAS Number104-90-5
Structure
Thumb
Synonyms
SynonymSource
5-Ethyl-a-picolineHMDB
5-Ethyl-alpha-picolineHMDB
AldehydecollidineHMDB
FEMA 3546HMDB
2-Methyl-5-ethylpyridineMeSH
5-Ethyl-α-picolinebiospider
Predicted Properties
PropertyValueSource
Water Solubility31.1 g/LALOGPS
logP2.19ALOGPS
logP1.84ChemAxon
logS-0.59ALOGPS
pKa (Strongest Basic)6.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.13 m³·mol⁻¹ChemAxon
Polarizability14.45 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H11N
IUPAC name5-ethyl-2-methylpyridine
InChI IdentifierInChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3
InChI KeyNTSLROIKFLNUIJ-UHFFFAOYSA-N
Isomeric SMILESCCC1=CN=C(C)C=C1
Average Molecular Weight121.1796
Monoisotopic Molecular Weight121.089149357
Classification
Description belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 79.29%; H 9.15%; N 11.56%DFC
Melting Point-70.9 oC
Boiling PointBp 178.3°DFC
Experimental Water Solubility12 mg/mL at 20 oCGOE,GL (1982)
Experimental logPNot Available
Experimental pKapKa 6.51 (20°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd0 0.94DFC
Refractive Indexn20D 1.4978DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-7900000000-e29b4b7d7a232205ca0aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0adi-7900000000-a64ea8a8474480267f8bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-7900000000-e29b4b7d7a232205ca0aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0adi-7900000000-a64ea8a8474480267f8bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-8900000000-f416cbf1ec4b8da3712aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-0b1f0d7d9177caf54000View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-32c024469cc769ef68b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdi-9200000000-69c9b4e305843eb16a8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-3fb27d734ba52be02b26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-c8abaaea92c1b5d01da1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9700000000-bb7d22631bd86f2f22f6View in MoNA
ChemSpider ID21105900
ChEMBL IDCHEMBL227181
KEGG Compound IDNot Available
Pubchem Compound ID7728
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29729
CRC / DFC (Dictionary of Food Compounds) IDBMX10-C:BMX10-C
EAFUS ID1264
Dr. Duke ID5-ETHYL-2-METHYL-PYRIDINE|2-METHYL-5-ETHYL-PYRIDINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008351
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strong
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raw
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).