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1-Butylamine (FDB003380)

Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2020-09-17 15:30:48 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). Butylamine is a colourless liquid which acquires a yellow colour when exposed to air during storage. 1-Butylamine is an ammonia and fishy tasting compound. Outside of the human body, 1-Butylamine has been detected, but not quantified in several different foods, such as cocoa and cocoa products, brassicas, fishes, garden tomato, and milk and milk products. This could make 1-butylamine a potential biomarker for the consumption of these foods. It is one of the four isomeric amines of butane. It is known to have the fishy, ammonia-like odor common to amines. Also found in mulberry leaves, kale, swede, tomato, wheat bread, cheeses, caviar, raw fatty fish, cooked chicken or beef, beer, cocoa, and other foodstuffs.
CAS Number109-73-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-33670ea030c4f9fdcb562015-03-01View Spectrum
GC-MS1-Butylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-8d8e2f1b9d5be13a2c4bSpectrum
GC-MS1-Butylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-1879b6b6042c35ccc03fSpectrum
GC-MS1-Butylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-ffebea123990592a7025Spectrum
GC-MS1-Butylamine, non-derivatized, GC-MS Spectrumsplash10-00g0-2900000000-08dcf554fdfda22b7677Spectrum
GC-MS1-Butylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-8d8e2f1b9d5be13a2c4bSpectrum
GC-MS1-Butylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-1879b6b6042c35ccc03fSpectrum
GC-MS1-Butylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-ffebea123990592a7025Spectrum
GC-MS1-Butylamine, non-derivatized, GC-MS Spectrumsplash10-00g0-2900000000-08dcf554fdfda22b7677Spectrum
Predicted GC-MS1-Butylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-2371d44d361eeb8cbce1Spectrum
Predicted GC-MS1-Butylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Butylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-9000000000-0b7e033b11fa47eb49152017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0a4i-9000000000-d9a000bddeac4e1891702021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-e971eb6213fbbcdbebc12015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-13cd1b981459d1464b452015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-892581d9b313376bd4502015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-8f6e8b26790abb96cc352015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-7347eb3d23833d6922ca2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-1ccf3d752b3d03f1b4bc2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-7bbe95d44e2645fc1eae2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-e70aa109a76d9a44a0262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-893962fd6c1443b8b02c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ec2c51ce9a0f917d72492021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-5f90d85edff721c6292c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9000000000-f8d39a9b8b22f3241a572021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
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).