Record Information
Version1.0
Creation date2010-04-08 22:08:56 UTC
Update date2019-11-26 03:03:35 UTC
Primary IDFDB010039
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentylamine
DescriptionAmylamine, also known as 1-pentylamine or 1-aminopentane, is a member of the class of compounds known as monoalkylamines. Monoalkylamines are organic compounds containing an primary aliphatic amine group. Amylamine is soluble (in water) and a very strong basic compound (based on its pKa). Amylamine is an ammoniacal and fishy tasting compound and can be found in a number of food items such as yellow bell pepper, apple, pepper (c. annuum), and cabbage, which makes amylamine a potential biomarker for the consumption of these food products. Amylamine is a chemical compound with the formula CH3(CH2)4NH2. It is used as a solvent, as a raw material in the manufacture of a variety of other compounds, including dyes, emulsifiers, and pharmaceutical products, and as a flavoring agent .
CAS Number110-58-7
Structure
Thumb
Synonyms
SynonymSource
1-AminopentaneChEBI
1-PentanamineChEBI
1-PentylamineChEBI
CH3(CH2)4nh2ChEBI
Me(CH2)4nh2ChEBI
MonoamylamineChEBI
N-AmNH2ChEBI
N-AmylamineChEBI
N-C5H11NH2ChEBI
N-PentylamineChEBI
NorleucamineChEBI
PentylamineChEBI
N-Amylamine hydrochlorideMeSH
N-Amylamine sulfate (2:1)MeSH
Amylamine hydrochlorideMeSH
N-amylaminebiospider
N-pentylaminebiospider
pentan-1-aminebiospider
Predicted Properties
PropertyValueSource
Water Solubility18 g/LALOGPS
logP1.39ALOGPS
logP1.14ChemAxon
logS-0.69ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.39 m³·mol⁻¹ChemAxon
Polarizability11.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H13N
IUPAC namepentan-1-amine
InChI IdentifierInChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
InChI KeyDPBLXKKOBLCELK-UHFFFAOYSA-N
Isomeric SMILESCCCCCN
Average Molecular Weight87.1634
Monoisotopic Molecular Weight87.104799421
Classification
Description belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-55 oC
Boiling PointNot Available
Experimental Water Solubility1000 mg/mL at 20 oCRIDDICK,JA et al. (1986)
Experimental logP1.49HANSCH,C ET AL. (1995)
Experimental pKa10.6
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-859df44a2273d5f6066dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9000000000-68b958c4418d977f8c67JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-1a02a077aaa23e49bbfeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-ae399c5a5a2197468a61JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-664f0295026ead103a3dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-9031c9dce2a54d22f72dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mx-9000000000-20f13ec76ad21698d371JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-df85fcbed825d3ed06e3JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8060
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB02045
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2915
Dr. Duke IDN-PENTYL-AMINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1220111
SuperScent IDNot Available
Wikipedia IDPentylamine
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
ammoniacal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy
  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).