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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:19 UTC
Update Date2021-09-14 15:43:38 UTC
HMDB IDHMDB0032179
Secondary Accession Numbers
  • HMDB32179
Metabolite Identification
Common Namesec-Butylamine
Descriptionsec-Butylamine, also known as 2-AB or 2-aminobutane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review a significant number of articles have been published on sec-Butylamine.
Structure
Data?1563862229
Synonyms
ValueSource
1-MethylpropanamineChEBI
1-MethylpropylamineChEBI
2-ABChEBI
2-AminobutaneChEBI
2-ButanamineChEBI
2-ButylamineChEBI
ButylamineChEBI
Secondary butylamineChEBI
(+-)-Sec-butylamineHMDB
(+/-)-2-aminobutaneHMDB
(+/-)-sec-butylamineHMDB
(RS)-2-AminobutaneHMDB
(RS)-Sec-butylamineHMDB
1-Methyl-propylamineHMDB
ButafumeHMDB
DL-2-ButylamineHMDB
Sec-butanamineHMDB
TutaneHMDB
Chemical FormulaC4H11N
Average Molecular Weight73.1368
Monoisotopic Molecular Weight73.089149357
IUPAC Namebutan-2-amine
Traditional Namesec-butylamine
CAS Registry Number13952-84-6
SMILES
CCC(C)N
InChI Identifier
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
InChI KeyBHRZNVHARXXAHW-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
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-104 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility112 mg/mL at 20 °CNot Available
LogP0.74Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility89.9 g/LALOGPS
logP10(0.79) g/LALOGPS
logP10(0.67) g/LChemAxon
logS10(0.09) g/LALOGPS
pKa (Strongest Basic)10.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.61 m³·mol⁻¹ChemAxon
Polarizability9.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+113.51131661259
DarkChem[M-H]-106.96931661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - sec-Butylamine EI-B (Non-derivatized)splash10-0006-9000000000-01fa68dd88d78104607e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - sec-Butylamine EI-B (Non-derivatized)splash10-0006-9000000000-52793056741c356b25172017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - sec-Butylamine EI-B (Non-derivatized)splash10-0006-9000000000-01fa68dd88d78104607e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - sec-Butylamine EI-B (Non-derivatized)splash10-0006-9000000000-52793056741c356b25172018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - sec-Butylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-20009d5845610bdd140a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - sec-Butylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 10V, Positive-QTOFsplash10-05fr-9000000000-49520497622f5d9c19422016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 20V, Positive-QTOFsplash10-0ab9-9000000000-b610b9f4645e0c12fcff2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 40V, Positive-QTOFsplash10-0a4i-9000000000-486dd6ba2bcbc9fbdbb42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 10V, Negative-QTOFsplash10-00di-9000000000-5ff51ea46ee86d46e8c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 20V, Negative-QTOFsplash10-00di-9000000000-afafb5158ca2a638a7832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 40V, Negative-QTOFsplash10-0a4i-9000000000-d77afd85f8e1c5ef294f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 10V, Negative-QTOFsplash10-00di-9000000000-ec2c51ce9a0f917d72492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 20V, Negative-QTOFsplash10-00di-9000000000-0ee37bc99ab9328584b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 40V, Negative-QTOFsplash10-0ab9-9000000000-3a519de6957bfac02ca72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 10V, Positive-QTOFsplash10-00di-9000000000-9fc79627f2a75cce2d3a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 20V, Positive-QTOFsplash10-0ab9-9000000000-a49b2dc53efee533029a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 40V, Positive-QTOFsplash10-0006-9000000000-119f8d0dff9156b2f5dd2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009042
KNApSAcK IDNot Available
Chemspider ID23255
KEGG Compound IDC18706
BioCyc IDCPD-3627
BiGG IDNot Available
Wikipedia LinkSec-Butylamine
METLIN IDNot Available
PubChem Compound24874
PDB IDNot Available
ChEBI ID74526
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .