Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2018-01-23 19:13:15 UTC
Primary IDFDB010959
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Dimethylpyridine
DescriptionPresent in bread, tea and whisky. Flavouring agent 2,6-Lutidine is a natural heterocyclic aromatic organic compound. It has been isolated from the basic fraction of coal tar and from bone oil. It is a dimethyl substituted derivative of pyridine. 2,6-Dimethylpyridine is found in many foods, some of which are tea, cereals and cereal products, peppermint, and alcoholic beverages.
CAS Number108-48-5
Structure
Thumb
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
α,α'-dimethylpyridinebiospider
α,α'-lutidinbiospider
α,α'-lutidinebiospider
2,6-Lutidine, 8CIdb_source
Alpha,alpha'-dimethylpyridinebiospider
Alpha,alpha'-lutidinebiospider
LUTbiospider
Pyridine, 2,6-dimethyl-biospider
α,alpha'-dimethylpyridineGenerator
α,alpha'-lutidineGenerator
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 78.46%; H 8.47%; N 13.07%DFC
Melting PointMp -6°DFC
Boiling PointBp 139-141° (145.6-145.8°)DFC
Experimental Water Solubility300 mg/mL at 34 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.68HANSCH,C ET AL. (1995)
Experimental pKapKa 6.6 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.92DFC
Refractive Indexn20D 1.4977DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9700000000-abf9246bc54aec804ce8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9700000000-21f6cd85259c97e309c8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9700000000-abf9246bc54aec804ce8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9700000000-21f6cd85259c97e309c8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-ab9bc60c370aee33febfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-20d8f41814b827b590d5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9400000000-8773930bbd2ae1280514View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-4bd146c289dc841a5488View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-20d8f41814b827b590d5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-20d8f41814b827b590d5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-352c0f01108810c08db1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-593d3d6c2ddc13af9d1dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-0020b1ca2a77aa01ca31View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-1900000000-1d77120610f63cb4b65aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-3900000000-697e916148151a1e0912View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-7900000000-3e920c032c5b181fa5cfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0aou-9600000000-28cd303c8ddcd4a931e6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-20d8f41814b827b590d5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-deaa134af46653d96fedView in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-deaa134af46653d96fedView in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-f46a1b64d808d3e937c1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-b8cad215383971cfdc7dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-a97869f23833751a9501View in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-1900000000-6d6cdfa62412038cc7b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-b5b465bf457cee49a007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-a0df8401e93f9e0e66cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9200000000-40a876b97fbbdb6de51bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-ce4d324bcf8475cc2ea5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-962e010c36f1f6323591View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-7472da01c93f92718072View in MoNA
ChemSpider ID13842613
ChEMBL IDCHEMBL22976
KEGG Compound IDNot Available
Pubchem Compound ID7937
Pubchem Substance IDNot Available
ChEBI ID32548
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32972
CRC / DFC (Dictionary of Food Compounds) IDFWV49-U:FWV49-U
EAFUS ID1029
Dr. Duke ID2,6-DIMETHYL-PYRIDINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005491
SuperScent IDNot Available
Wikipedia ID2,6-Dimethylpyridine
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.
amine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bready
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  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).