Record Information
Version1.0
Created at2020-04-27 16:16:47 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005400
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Butylpyridine
Description3-Butylpyridine, also known as fusarin or mycobacidin, 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-Butylpyridine is a strong basic compound and a colorless to pale yellow clear liquid. 3-Butylpyridine has been detected in cocoa butter, orange pericarp oil, orange oil, spearmint oil and tea leaf ( Ref:DOI ). This could make 3-butylpyridine a potential biomarker for the consumption of these foods. 3-Butylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
Synonyms
ValueSource
1-(3-Pyridyl)butaneHMDB
3-Butyl-pyridineHMDB
3-N-ButylpyridineHMDB
Fusarin?HMDB
Fusarinin?HMDB
MycobacidinHMDB
Chemical FormulaC9H13N
Average Molecular Weight135.21
Monoisotopic Molecular Weight135.1048
IUPAC Name3-butylpyridine
Traditional Namepyridine, 3-butyl-
CAS Registry Number539-32-2
SMILES
CCCCC1=CN=CC=C1
InChI Identifier
InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3
InChI KeyQSNMFWFDOFQASV-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

Route of exposure:

Biological location:

Source:

Role

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
logP2.87ALOGPS
logP2.6ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.75 m³·mol⁻¹ChemAxon
Polarizability16.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Butylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-caeb6174bd8805124c0aSpectrum
GC-MS3-Butylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-caeb6174bd8805124c0aSpectrum
Predicted GC-MS3-Butylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-3c35fe22afde897b43b9Spectrum
Predicted GC-MS3-Butylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-7900ad5eb2b369d0f3f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-c728347ea6224cdb73b52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-615c01dfaf9c0a314f2e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-81e0d857d0a3e8a6e29c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-92aeb9f6a1534e0be8622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aru-9800000000-66d2f98fe154329c2cd22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-4cd0d6803306f5174da52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-c29887e1e4fa77cbc4c02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9000000000-436c964c74aad5909ac12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4900000000-b6d04bde1af8cc758e162021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-5d1dc284536afa582c262021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9100000000-c915a43803cfbc369db82021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032934
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010919
KNApSAcK IDNot Available
Chemspider ID10414
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10874
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available