Showing Compound Card for Pyridine, 3-(2-methylpropyl)- (CDB005935)

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Record Information
Version1.0
Created at2020-04-27 17:11:18 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005935
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePyridine, 3-(2-methylpropyl)-
Description3-(2-Methylpropyl)pyridine, also known as 3-isobutyl-pyridine or fema 3371, 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. 3-(2-Methylpropyl)pyridine is a very strong basic compound (based on its pKa). 3-(2-Methylpropyl)pyridine is a strong and aromatic tasting compound. 3-(2-Methylpropyl)pyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(2-Methylpropyl)-pyridineHMDB
3-Isobutyl-pyridineHMDB
3-IsobutylpyridineHMDB
3-Isobutylpyridine, 8ciHMDB
beta -IsobutylpyridineHMDB
beta-IsobutylpyridineHMDB
FEMA 3371HMDB
Chemical FormulaC9H13N
Average Molecular Weight135.21
Monoisotopic Molecular Weight135.1048
IUPAC Name3-(2-methylpropyl)pyridine
Traditional Name3-(2-methylpropyl)pyridine
CAS Registry Number14159-61-6
SMILES
CC(C)CC1=CN=CC=C1
InChI Identifier
InChI=1S/C9H13N/c1-8(2)6-9-4-3-5-10-7-9/h3-5,7-8H,6H2,1-2H3
InChI KeyDEGXTCKEZCCZOP-UHFFFAOYSA-N
Chemical Taxonomy
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

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.5ALOGPS
logP2.45ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)5.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.69 m³·mol⁻¹ChemAxon
Polarizability16.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPyridine, 3-(2-methylpropyl)-, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-a0fc84db3411a6e124e9Spectrum
Predicted GC-MSPyridine, 3-(2-methylpropyl)-, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-16993caf09b391d9abae2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-4900000000-84e77eccc2c9bb23b5d02016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-8083545957faf9dfe66e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-ad8a33819a7f0bbaa0e12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-f6cd3536676ddff9d40e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0arr-8900000000-9aa7825f9f88404118182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3900000000-f664196c7742cab283672021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-782079a72ec201bb4a8c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-91539298b403c5be93bf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-4cd0d6803306f5174da52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-8e9efb2452c58545455b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-a0f3ee85a5c86f027a212021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0037287
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016306
KNApSAcK IDNot Available
Chemspider ID55615
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61715
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available