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Record Information
Version1.0
Creation Date2016-05-19 01:35:54 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004147
Identification
Common NameButylamine
ClassSmall Molecule
DescriptionA primary aliphatic amine that is butane substituted by an amino group at position 1.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
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 hydrobromideMeSH, HMDB
N-Butylamine hydrochloride, 14C-labeled CPDMeSH, HMDB
N-Butylamine hydrochlorideMeSH, HMDB
1-ButylamineChEBI
Chemical FormulaC4H11N
Average Molecular Mass73.137 g/mol
Monoisotopic Mass73.089 g/mol
CAS Registry Number109-73-9
IUPAC Namebutan-1-amine
Traditional Namebutylamine
SMILESCCCCN
InChI IdentifierInChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
InChI KeyHQABUPZFAYXKJW-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-001i-9000000000-2371d44d361eeb8cbce1View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-8d8e2f1b9d5be13a2c4bView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-1879b6b6042c35ccc03fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-ffebea123990592a7025View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-00g0-2900000000-08dcf554fdfda22b7677View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-8d8e2f1b9d5be13a2c4bView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-1879b6b6042c35ccc03fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-ffebea123990592a7025View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-00g0-2900000000-08dcf554fdfda22b7677View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-9000000000-0b7e033b11fa47eb4915View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0a4i-9000000000-d9a000bddeac4e189170View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-e971eb6213fbbcdbebc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-13cd1b981459d1464b45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-892581d9b313376bd450View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-8f6e8b26790abb96cc35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-7347eb3d23833d6922caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-1ccf3d752b3d03f1b4bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-7bbe95d44e2645fc1eaeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-e70aa109a76d9a44a026View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-893962fd6c1443b8b02cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ec2c51ce9a0f917d7249View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-5f90d85edff721c6292cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9000000000-f8d39a9b8b22f3241a57View in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-33670ea030c4f9fdcb56View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB03659
HMDB IDHMDB0031321
FooDB IDFDB003380
Phenol Explorer IDNot Available
KNApSAcK IDC00050486
BiGG IDNot Available
BioCyc IDBUTYLAMINE
METLIN IDNot Available
PDB IDLYT
Wikipedia LinkN-Butylamine
Chemspider ID7716
ChEBI ID43799
PubChem Compound ID8007
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16387436
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23470444
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23734590
4. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.