Record Information
Version1.0
Creation date2010-04-08 22:12:21 UTC
Update date2015-07-20 23:28:35 UTC
Primary IDFDB016310
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(2-Methylpropyl)pyridine
Description2-(2-Methylpropyl)pyridine, also known as 2-isobutyl-pyridine or fema 3370, 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. 2-(2-Methylpropyl)pyridine is a very strong basic compound (based on its pKa). 2-(2-Methylpropyl)pyridine is a strong and aromatic tasting compound.
CAS Number6304-24-1
Structure
Thumb
Synonyms
SynonymSource
2-(2-Methylpropyl)-pyridineHMDB
2-Isobutyl-pyridineHMDB
2-IsobutylpyridineHMDB
FEMA 3370HMDB
Pyridine, 2-(2-methylpropyl)-biospider
Pyridine, 2-isobutyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility8.09 g/LALOGPS
logP2.68ALOGPS
logP2.32ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.27 m³·mol⁻¹ChemAxon
Polarizability16.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H13N
IUPAC name2-(2-methylpropyl)pyridine
InChI IdentifierInChI=1S/C9H13N/c1-8(2)7-9-5-3-4-6-10-9/h3-6,8H,7H2,1-2H3
InChI KeyBBVSPSDWPYWMOR-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC1=CC=CC=N1
Average Molecular Weight135.2062
Monoisotopic Molecular Weight135.104799421
Classification
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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp55 110-111°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.9DFC
Refractive Indexn20D 1.4831DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(2-Methylpropyl)pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-52410f91790fd492c04fSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-823ae4edb85ae23b0217Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-3d344762644c06cb7d8dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-7b4e08dba79e19f531baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-5a4ceface1aeae918bb3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-e3d9efadec608781ef64Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-166aee308cecbf605c71Spectrum
NMRNot Available
ChemSpider ID55314
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61385
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37291
CRC / DFC (Dictionary of Food Compounds) IDKQM00-T:KQM00-T
EAFUS ID2487
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035981
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
strong
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aromatic
  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