Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2020-02-24 19:10:44 UTC
Primary IDFDB003380
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Butylamine
Description1-Butylamine, also known as 1-aminobutan or N-C4H9NH2, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 1-Butylamine is a very strong basic compound (based on its pKa). 1-Butylamine is an ammonia and fishy tasting compound. 1-Butylamine has been detected, but not quantified in, several different foods, such as milk and milk products, cocoa and cocoa products, alcoholic beverages, garden tomato, and brassicas. This could make 1-butylamine a potential biomarker for the consumption of these foods.
CAS Number109-73-9
Structure
Thumb
Synonyms
SynonymSource
1-AminobutanChEBI
1-AminobutaneChEBI
1-ButanamineChEBI
ButanamineChEBI
ButylamineChEBI
mono-N-ButylamineChEBI
MonobutylamineChEBI
N-ButylaminChEBI
N-ButylamineChEBI
N-C4H9NH2ChEBI
1-Butanamine, 9ciHMDB
AminobutaneHMDB
FEMA 3130HMDB
NorralamineHMDB
NorvalamineHMDB
N-Butylamine hydrobromideHMDB
N-Butylamine hydrochloride, 14C-labeled CPDHMDB
N-Butylamine hydrochlorideHMDB
1-ButylamineChEBI
1-Butanamine, 9CIdb_source
Mono-N-butylamineChEBI
Predicted Properties
PropertyValueSource
Water Solubility80.7 g/LALOGPS
logP0.85ALOGPS
logP0.7ChemAxon
logS0.04ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.79 m³·mol⁻¹ChemAxon
Polarizability9.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H11N
IUPAC namebutan-1-amine
InChI IdentifierInChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
InChI KeyHQABUPZFAYXKJW-UHFFFAOYSA-N
Isomeric SMILESCCCCN
Average Molecular Weight73.1368
Monoisotopic Molecular Weight73.089149357
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

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 65.69%; H 15.16%; N 19.15%DFC
Melting Point-50 oC
Boiling PointBp 78°DFC
Experimental Water Solubility1000 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP0.97HANSCH,C ET AL. (1995)
Experimental pKa12.5
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-9000000000-8d8e2f1b9d5be13a2c4bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-1879b6b6042c35ccc03fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-ffebea123990592a7025JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00g0-2900000000-08dcf554fdfda22b7677JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-8d8e2f1b9d5be13a2c4bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-1879b6b6042c35ccc03fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-ffebea123990592a7025JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00g0-2900000000-08dcf554fdfda22b7677JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-2371d44d361eeb8cbce1JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-9000000000-0b7e033b11fa47eb4915JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-e971eb6213fbbcdbebc1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-13cd1b981459d1464b45JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-892581d9b313376bd450JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-8f6e8b26790abb96cc35JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-7347eb3d23833d6922caJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-1ccf3d752b3d03f1b4bcJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-33670ea030c4f9fdcb56JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID7716
ChEMBL IDCHEMBL13968
KEGG Compound IDNot Available
Pubchem Compound ID8007
Pubchem Substance IDNot Available
ChEBI ID43799
Phenol-Explorer IDNot Available
DrugBank IDDB03659
HMDB IDHMDB31321
CRC / DFC (Dictionary of Food Compounds) IDCXB79-H:CXB79-H
EAFUS ID396
Dr. Duke IDN-BUTYL-AMINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDLYT
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007671
SuperScent ID8007
Wikipedia IDN-Butylamine
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
fishy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ammonia
  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).