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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:17 UTC
Update Date2023-02-21 17:19:09 UTC
HMDB IDHMDB0029729
Secondary Accession Numbers
  • HMDB29729
Metabolite Identification
Common Name5-Ethyl-2-methylpyridine
Description5-Ethyl-2-methylpyridine 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. 5-Ethyl-2-methylpyridine is a strong, earthy, and nutty tasting compound. 5-Ethyl-2-methylpyridine has been detected, but not quantified in, several different foods, such as cocoa beans (Theobroma cacao), alcoholic beverages, herbal tea, green tea, and pulses. This could make 5-ethyl-2-methylpyridine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 5-Ethyl-2-methylpyridine.
Structure
Data?1676999949
Synonyms
ValueSource
5-Ethyl-a-picolineHMDB
5-Ethyl-alpha-picolineHMDB
AldehydecollidineHMDB
FEMA 3546HMDB
2-Methyl-5-ethylpyridineMeSH
Chemical FormulaC8H11N
Average Molecular Weight121.1796
Monoisotopic Molecular Weight121.089149357
IUPAC Name5-ethyl-2-methylpyridine
Traditional Name5-ethyl-2-methylpyridine
CAS Registry Number104-90-5
SMILES
CCC1=CN=C(C)C=C1
InChI Identifier
InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3
InChI KeyNTSLROIKFLNUIJ-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-70.9 °CNot Available
Boiling Point172.00 to 175.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility12 mg/mL at 20 °CNot Available
LogP2.178 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.96531661259
DarkChem[M-H]-123.84231661259
DeepCCS[M+H]+128.49230932474
DeepCCS[M-H]-124.75830932474
DeepCCS[M-2H]-162.09430932474
DeepCCS[M+Na]+137.40930932474
AllCCS[M+H]+122.532859911
AllCCS[M+H-H2O]+117.632859911
AllCCS[M+NH4]+127.232859911
AllCCS[M+Na]+128.532859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-129.832859911
AllCCS[M+HCOO]-132.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Ethyl-2-methylpyridineCCC1=CN=C(C)C=C11466.1Standard polar33892256
5-Ethyl-2-methylpyridineCCC1=CN=C(C)C=C1989.9Standard non polar33892256
5-Ethyl-2-methylpyridineCCC1=CN=C(C)C=C11038.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 5-Ethyl-2-methylpyridine EI-B (Non-derivatized)splash10-0ab9-7900000000-e29b4b7d7a232205ca0a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Ethyl-2-methylpyridine EI-B (Non-derivatized)splash10-0adi-7900000000-a64ea8a8474480267f8b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Ethyl-2-methylpyridine EI-B (Non-derivatized)splash10-0ab9-7900000000-e29b4b7d7a232205ca0a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Ethyl-2-methylpyridine EI-B (Non-derivatized)splash10-0adi-7900000000-a64ea8a8474480267f8b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-2-methylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-8900000000-f416cbf1ec4b8da3712a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-2-methylpyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-2-methylpyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 10V, Positive-QTOFsplash10-00di-0900000000-0b1f0d7d9177caf540002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 20V, Positive-QTOFsplash10-00di-3900000000-32c024469cc769ef68b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 40V, Positive-QTOFsplash10-0kdi-9200000000-69c9b4e305843eb16a8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 10V, Negative-QTOFsplash10-00di-0900000000-3fb27d734ba52be02b262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 20V, Negative-QTOFsplash10-00di-1900000000-c8abaaea92c1b5d01da12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 40V, Negative-QTOFsplash10-0udi-9700000000-bb7d22631bd86f2f22f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 10V, Negative-QTOFsplash10-00di-0900000000-300e5678301fe5e998c42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 20V, Negative-QTOFsplash10-00di-3900000000-44fe0e68dbc7a4f82c092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 40V, Negative-QTOFsplash10-00kf-9200000000-4820028e4434f54c64492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 10V, Positive-QTOFsplash10-00di-2900000000-7f1ddec209a9c19f8d6e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 20V, Positive-QTOFsplash10-004l-9200000000-b4442907573bc3a08f9b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methylpyridine 40V, Positive-QTOFsplash10-0ufr-9000000000-035591f2ecbcf20783f22021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000925
KNApSAcK IDNot Available
Chemspider ID21105900
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link5-Ethyl-2-methylpyridine
METLIN IDNot Available
PubChem Compound7728
PDB IDNot Available
ChEBI ID481701
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .