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Showing Compound 2-Pentylpyridine (FDB013469)

Record Information
Version1.0
Creation date2010-04-08 22:10:44 UTC
Update date2019-11-26 03:08:28 UTC
Primary IDFDB013469
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Pentylpyridine
DescriptionMaillard production formed by thermal interaction of KCX33-O and aminoacids. A major contributor to the unpalatable taste of soy flour and protein isolates. The major odour active basic compound in roast lamb fatand is) 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. Flavouring ingredient. 2-Pentylpyridine is found in many foods, some of which are animal foods, red bell pepper, pepper (c. annuum), and yellow bell pepper.
CAS Number2294-76-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Amyl pyridineHMDB
2-AmylpyridineHMDB
2-N-AmylpyridineHMDB
2-N-PentylpyridineHMDB
2-Pentyl-pyridineHMDB
FEMA 3383HMDB
2-amylpyridinebiospider
2-n-Amylpyridinebiospider
2-n-Pentylpyridinebiospider
Pyridine, 2-pentyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.28 g/LALOGPS
logP3.59ALOGPS
logP2.92ChemAxon
logS-2.1ALOGPS
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
Chemical FormulaC10H15N
IUPAC name2-pentylpyridine
InChI IdentifierInChI=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
Isomeric SMILESCCCCCC1=NC=CC=C1
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp8.5 82.5-84.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.88DFC
Refractive Indexn20D 1.4834DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-2217a0dc124cd8abe9fd2015-03-01View Spectrum
GC-MS2-Pentylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-2b5ea572618b9c05ad49Spectrum
GC-MS2-Pentylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-2b5ea572618b9c05ad49Spectrum
Predicted GC-MS2-Pentylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9400000000-a856e3711d6063259973Spectrum
Predicted GC-MS2-Pentylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-2b9194311aa995744d922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3900000000-88a8c352295efedc28df2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-7db36c5a5039af1b368d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-b80befcdbd293753126c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-548c59b0b566d577537e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-9500000000-39a0e3293ce7ef19e1d12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udl-9700000000-2f6a2e74b7e514cf1b0a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9200000000-a3c47f098b60f17c4ab82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9200000000-46e9aa48f5f3f51d6eba2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-5752a5fb61261e2be13f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-ece8ebf34ace67839e332021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9200000000-558592f943bc0e26632a2021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Spectrum
ChemSpider ID15924
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16800
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34893
CRC / DFC (Dictionary of Food Compounds) IDJCO91-A:JCO91-A
EAFUS ID2923
Dr. Duke ID2-PENTYLPYRIDINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID2294-76-0
GoodScent IDrw1009181
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
fat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tallow
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pepper
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).