Record Information
Version1.0
Creation date2010-04-08 22:08:59 UTC
Update date2018-05-28 23:27:05 UTC
Primary IDFDB010145
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propylpyridine
DescriptionIt is used as a food additive .
CAS Number622-39-9
Structure
Thumb
Synonyms
SynonymSource
2-Propyl-pyridineHMDB
1-(2-Pyridyl)propaneHMDB
1-Propyl-pyridineHMDB
2-N-PropylpyridineHMDB
ConyrinHMDB
ConyrineHMDB
PYRIDINE, 1-propylHMDB
2-n-Propylpyridinebiospider
PYRIDINE, 1-PROPYLbiospider
Pyridine, 1-propyl-biospider
Pyridine, 2-propyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility30.3 g/LALOGPS
logP2.41ALOGPS
logP2.03ChemAxon
logS-0.6ALOGPS
pKa (Strongest Basic)5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.72 m³·mol⁻¹ChemAxon
Polarizability14.4 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H11N
IUPAC name2-propylpyridine
InChI IdentifierInChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3
InChI KeyOIALIKXMLIAOSN-UHFFFAOYSA-N
Isomeric SMILESCCCC1=CC=CC=N1
Average Molecular Weight121.1796
Monoisotopic Molecular Weight121.089149357
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point2 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9100000000-bb436ec56de430e8e083View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b313f35a38191d1cb5a4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9100000000-bb436ec56de430e8e083View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b313f35a38191d1cb5a4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-658bec2bc677569e764eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-3667f58350bc82fa60b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-2fe31a391096176a7d2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-db60b5f87770cfef05e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-09f338d275b810976441View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-cf3d9233a3a326d1d3cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-9200000000-62826fc8fcf92b4e1090View in MoNA
ChemSpider ID62530
ChEMBL IDCHEMBL21824
KEGG Compound IDNot Available
Pubchem Compound ID69320
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32497
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3237
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1180611
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tobacco
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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