Record Information
Version1.0
Creation date2010-04-08 22:10:04 UTC
Update date2019-11-26 03:06:27 UTC
Primary IDFDB012241
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Propylamine
Description1-Propylamine, also known as 1-aminopropane or 3-aminopropyl, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 1-Propylamine is a very strong basic compound (based on its pKa). 1-Propylamine is an ammoniacal tasting compound. 1-Propylamine is found, on average, in the highest concentration in a few different foods, such as yellow bell peppers, red bell peppers, and pepper (c. annuum) and in a lower concentration in orange bell peppers and green bell peppers. 1-Propylamine has also been detected, but not quantified in, common grapes and wild celeries. This could make 1-propylamine a potential biomarker for the consumption of these foods.
CAS Number107-10-8
Structure
Thumb
Synonyms
SynonymSource
1-AminopropaneChEBI
1-PropanamineChEBI
mono-N-PropylamineChEBI
N-PropylamineChEBI
(C10-C16) AlkylalkoxypropyleneamineHMDB
(C10-C16)AlkylalkoxypropyleneamineHMDB
(C12-C18) AlkylalkoxypropyleneamineHMDB
(C12-C18)Alkyl alkoxypropylene amineHMDB
(C14-C18)AlkylalkoxypropyleneamineHMDB
(C16-C22)Alkyl alkoxypropyleneamineHMDB
(C6-C12) AlkylalkoxypropyleneamineHMDB
(C6-C12)AlkylalkoxypropyleneamineHMDB
1-Propanamine, 3-(C10-16-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C12-18-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C14-18-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C16-22-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C6-12-alkyloxy) derivs.HMDB
3-AMINOPROPYLHMDB
AYEHMDB
MonopropylamineHMDB
N-C3H7NH2HMDB
N-Propyl amineHMDB
Propan-1-amineHMDB
PropanamineHMDB
Propanamine, 9ciHMDB
Propyl aminesHMDB
PropylamineHMDB
1-PropylamineChEBI
Mono-n-propylaminebiospider
n-C3H7NH2biospider
N-propyl aminebiospider
N-propylaminebiospider
propan-1-aminebiospider
Propanamine, 9CIdb_source
Propylamine [UN1277] [Flammable liquid]biospider
Predicted Properties
PropertyValueSource
Water Solubility233 g/LALOGPS
logP0.31ALOGPS
logP0.25ChemAxon
logS0.59ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.19 m³·mol⁻¹ChemAxon
Polarizability7.68 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H9N
IUPAC namepropan-1-amine
InChI IdentifierInChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
InChI KeyWGYKZJWCGVVSQN-UHFFFAOYSA-N
Isomeric SMILESCCCN
Average Molecular Weight59.1103
Monoisotopic Molecular Weight59.073499293
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.96%; H 15.35%; N 23.70%DFC
Melting PointFp -83°DFC
Boiling PointBp 49°DFC
Experimental Water Solubility1000 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP0.48HANSCH,C ET AL. (1995)
Experimental pKapKa 10.4 (30°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.72DFC
Refractive Indexn20D 1.3910DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-96cb2505cd21b3a75c29JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-bb0aa95bee8cd8b30da7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-022i-2900000000-c5bf9a3e8bb25d196316JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-96cb2505cd21b3a75c29JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-bb0aa95bee8cd8b30da7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-022i-2900000000-c5bf9a3e8bb25d196316JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-fd629ad7e8c23037f24bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-9000000000-f6c4653205d65172ca96JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-6386256d6d1b2a6c3a54JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a3840972d58a44efa303JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-b0527f7b8fd7f086fe41JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-46515ed43fbec1a4d9fdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-535a73f4c967437f51aaJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-0efdb6162d132f562f4fJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID7564
ChEMBL IDCHEMBL14409
KEGG Compound IDNot Available
Pubchem Compound ID7852
Pubchem Substance IDNot Available
ChEBI ID39870
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34006
CRC / DFC (Dictionary of Food Compounds) IDHFH43-D:HFH43-D
EAFUS ID3191
Dr. Duke IDN-PROPYL-AMINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID3CN
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1049651
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
ammoniacal
  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).