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Showing Compound 2,6-Diemthyl-pyridine (FDB004392)

Record Information
Version1.0
Creation date2010-04-08 22:06:13 UTC
Update date2019-11-26 02:59:59 UTC
Primary IDFDB004392
Secondary Accession Numbers
  • FDB010959
Chemical Information
FooDB Name2,6-Diemthyl-pyridine
Description2,6-dimethylpyridine, also known as 2,6-lutidine or alpha,alpha'-lutidine, is a member of the class of compounds known as methylpyridines. Methylpyridines are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. 2,6-dimethylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 2,6-dimethylpyridine is an amine, bready, and cocoa tasting compound found in alcoholic beverages, cereals and cereal products, peppermint, and tea, which makes 2,6-dimethylpyridine a potential biomarker for the consumption of these food products. 2,6-dimethylpyridine can be found primarily in feces. 2,6-dimethylpyridine is a natural heterocyclic aromatic organic compound with the formula (CH3)2C5H3N. It is one of several dimethyl-substituted derivative of pyridine. It is a colorless liquid with mildly basic properties and a pungent, noxious odor .
CAS Number108-48-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,6-LutidineChEBI
alpha,Alpha'-dimethylpyridineChEBI
alpha,Alpha'-lutidineChEBI
lutChEBI
LutidineChEBI
a,Alpha'-dimethylpyridineGenerator
Α,alpha'-dimethylpyridineGenerator
a,Alpha'-lutidineGenerator
Α,alpha'-lutidineGenerator
2,6-Dimethyl-pyridineHMDB
2,6-DimethypyridineHMDB
2,6-LutideneHMDB
2,6-Lutidine, 8ciHMDB
alpha,Alpha'-lutidinHMDB
FEMA 3540HMDB
HSDB 79HMDB
Predicted Properties
PropertyValueSource
Water Solubility88.3 g/LALOGPS
logP1.6ALOGPS
logP1.02ChemAxon
logS-0.08ALOGPS
pKa (Strongest Basic)6.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.08 m³·mol⁻¹ChemAxon
Polarizability12.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H9N
IUPAC name2,6-dimethylpyridine
InChI IdentifierInChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
InChI KeyOISVCGZHLKNMSJ-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=CC(C)=N1
Average Molecular Weight107.1531
Monoisotopic Molecular Weight107.073499293
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2,6-Diemthyl-pyridine, non-derivatized, GC-MS Spectrumsplash10-0a4i-9700000000-abf9246bc54aec804ce8Spectrum
GC-MS2,6-Diemthyl-pyridine, non-derivatized, GC-MS Spectrumsplash10-0a4i-9700000000-21f6cd85259c97e309c8Spectrum
GC-MS2,6-Diemthyl-pyridine, non-derivatized, GC-MS Spectrumsplash10-0a4i-9700000000-abf9246bc54aec804ce8Spectrum
GC-MS2,6-Diemthyl-pyridine, non-derivatized, GC-MS Spectrumsplash10-0a4i-9700000000-21f6cd85259c97e309c8Spectrum
Predicted GC-MS2,6-Diemthyl-pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-4900000000-ab9bc60c370aee33febfSpectrum
Predicted GC-MS2,6-Diemthyl-pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-20d8f41814b827b590d52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9400000000-8773930bbd2ae12805142017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-4bd146c289dc841a54882017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-20d8f41814b827b590d52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-20d8f41814b827b590d52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-352c0f01108810c08db12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-593d3d6c2ddc13af9d1d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-0020b1ca2a77aa01ca312017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-1900000000-1d77120610f63cb4b65a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-3900000000-697e916148151a1e09122017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-7900000000-3e920c032c5b181fa5cf2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0aou-9600000000-28cd303c8ddcd4a931e62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-20d8f41814b827b590d52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-deaa134af46653d96fed2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-deaa134af46653d96fed2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-f46a1b64d808d3e937c12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-b8cad215383971cfdc7d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-a97869f23833751a95012017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-1900000000-6d6cdfa62412038cc7b32017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-b5b465bf457cee49a0072016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-a0df8401e93f9e0e66cd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9200000000-40a876b97fbbdb6de51b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-ce4d324bcf8475cc2ea52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-962e010c36f1f63235912016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-7472da01c93f927180722016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID2,6-DIEMTHYL-PYRIDINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
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).