Showing Compound Card for 3-Propylpyridine (CDB005384)

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Record Information
Version1.0
Created at2020-04-27 16:15:12 UTC
Updated at2021-01-04 20:37:42 UTC
CannabisDB IDCDB005384
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Propylpyridine
Description3-Propylpyridine, a propylated derivative of pyridine, belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-propylpyridine is soluble in water and is a moderately basic compound. 3-Propylpyridine is a colorless to pale yellow clear liquid with a sweet, musty, beany, earthy and woody odour ( Ref:DOI ). 3-propylpyridine can be found in coffee, sweet orange, and orange oil which makes 3-propylpyridine a potential biomarker for the consumption of these food products. 3-propylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H11N
Average Molecular Weight121.18
Monoisotopic Molecular Weight121.0891
IUPAC Name3-propylpyridine
Traditional Name3-propylpyridine
CAS Registry Number4673-31-8
SMILES
CCCC1=CN=CC=C1
InChI Identifier
InChI=1S/C8H11N/c1-2-4-8-5-3-6-9-7-8/h3,5-7H,2,4H2,1H3
InChI KeyMLAXEZHEGARMPE-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
Not Available
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
logP2.27ALOGPS
logP2.16ChemAxon
logS-0.67ALOGPS
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.14 m³·mol⁻¹ChemAxon
Polarizability14.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-f64f5731ca5bff36bee52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-5900000000-0e60a569f724b3d78b1c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c8bb62e4d9ea6a5570c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-2e545928e6cf8538bd072016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-f1eb465f79c1b7ce7fc02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fdo-9300000000-38aa453e0d17c0c3a3f12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-300e5678301fe5e998c42021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-9a5b7019a660ce1288cf2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3acf1be9977706cd8a102021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-188d63f5839a86b6c5712021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r6-9100000000-e7d4a7d357d3e55a46aa2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9000000000-17d2deb6214a56979c802021-10-21View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0302548
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005085
KNApSAcK IDNot Available
Chemspider ID70774
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available