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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:49:23 UTC
Update Date2021-10-13 06:44:17 UTC
HMDB IDHMDB0034893
Secondary Accession Numbers
  • HMDB34893
Metabolite Identification
Common Name2-Pentylpyridine
Description2-Pentylpyridine is found in animal foods. 2-Pentylpyridine is maillard produced formed by thermal interaction of KCX33-O and aminoacids. 2-Pentylpyridine is a major contributor to the unpalatable taste of soy flour and protein isolates. The major odour active basic compound in roast lamb fat. Also present in aroma of grilled/fried chicken, pork and beef, roasted sesame seeds, roasted peanuts roasted filbert, ambrette seed oil, bell pepper and coriander oil. 2-Pentylpyridine is a flavouring ingredient
Structure
Data?1563862631
Synonyms
ValueSource
2-Amyl pyridineHMDB
2-AmylpyridineHMDB
2-N-AmylpyridineHMDB
2-N-PentylpyridineHMDB
2-Pentyl-pyridineHMDB
FEMA 3383HMDB
Chemical FormulaC10H15N
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
IUPAC Name2-pentylpyridine
Traditional Name2-pentylpyridine
CAS Registry Number2294-76-0
SMILES
CCCCCC1=NC=CC=C1
InChI Identifier
InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3
InChI KeyHSDXVAOHEOSTFZ-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

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point102.00 to 107.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2246 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.257 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.28 g/LALOGPS
logP10(3.59) g/LALOGPS
logP10(2.92) g/LChemAxon
logS10(-2.1) g/LALOGPS
pKa (Strongest Basic)5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.92 m³·mol⁻¹ChemAxon
Polarizability18.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.86631661259
DarkChem[M-H]-131.13631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Pentylpyridine EI-B (Non-derivatized)splash10-0006-9200000000-2b5ea572618b9c05ad492017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pentylpyridine EI-B (Non-derivatized)splash10-0006-9200000000-2b5ea572618b9c05ad492018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-a856e3711d60632599732017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pentylpyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-2217a0dc124cd8abe9fd2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 10V, Negative-QTOFsplash10-0002-0900000000-b80befcdbd293753126c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 20V, Negative-QTOFsplash10-0002-0900000000-548c59b0b566d577537e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 40V, Negative-QTOFsplash10-0059-9500000000-39a0e3293ce7ef19e1d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 10V, Negative-QTOFsplash10-0002-0900000000-5752a5fb61261e2be13f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 20V, Negative-QTOFsplash10-0002-0900000000-ece8ebf34ace67839e332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 40V, Negative-QTOFsplash10-002f-9200000000-558592f943bc0e26632a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 10V, Positive-QTOFsplash10-0udi-0900000000-2b9194311aa995744d922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 20V, Positive-QTOFsplash10-0udi-3900000000-88a8c352295efedc28df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 40V, Positive-QTOFsplash10-052f-9100000000-7db36c5a5039af1b368d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 10V, Positive-QTOFsplash10-0udl-9700000000-2f6a2e74b7e514cf1b0a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 20V, Positive-QTOFsplash10-0a4l-9200000000-a3c47f098b60f17c4ab82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Pentylpyridine 40V, Positive-QTOFsplash10-0a6u-9200000000-46e9aa48f5f3f51d6eba2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013469
KNApSAcK IDNot Available
Chemspider ID15924
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16800
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009181
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .