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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:41 UTC
Update Date2017-12-07 03:13:59 UTC
HMDB IDHMDB0031659
Secondary Accession Numbers
  • HMDB31659
Metabolite Identification
Common Name3-Methyl-1-butylamine
Description3-Methyl-1-butylamine is found in alcoholic beverages. 3-Methyl-1-butylamine is widespread in fungi and higher plants e.g. apple, banana, wine grape, swede, rhubarb, porcini (Boletus edulis). Protein degradation product. 3-Methyl-1-butylamine is present in bread, apple, banana, white wine, cheeses, rye and ergo
Structure
Thumb
Synonyms
ValueSource
1-amino-3-MethylbutaneChEBI
3,3-DimethylpropylamineChEBI
3-MethylbutanamineChEBI
gamma-IsoamylamineChEBI
IsoamylamineChEBI
IsobutylcarbylamineChEBI
IsovalerylamineChEBI
LeucamineChEBI
g-IsoamylamineGenerator
γ-isoamylamineGenerator
1-AminoisopentaneHMDB
3,3-Dimethyl-propylamineHMDB
3-Methyl-1-butanamineHMDB
3-Methyl-1-butanamine, 9ciHMDB
3-Methyl-butylamineHMDB
3-METHYLBUTAN-1-amineHMDB
3-MethylbutylamineHMDB
FEMA 3219HMDB
Isoamylamine, reagHMDB
IsopentylamineHMDB
laquo gammaraquo -IsoamylamineHMDB
LENHMDB
MonoisoamylamineHMDB
MonoisopentylamineHMDB
Isoamylamine hydrochlorideMeSH
Isoamylamine carbonate (1:1)MeSH
Chemical FormulaC5H13N
Average Molecular Weight87.1634
Monoisotopic Molecular Weight87.104799421
IUPAC Name3-methylbutan-1-amine
Traditional Nameisoamylamine
CAS Registry Number107-85-7
SMILES
CC(C)CCN
InChI Identifier
InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3
InChI KeyBMFVGAAISNGQNM-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic nitrogen compounds
Sub ClassOrganonitrogen compounds
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:

  Subcellular:

  Cell and elements:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility16.1 g/LALOGPS
logP1.15ALOGPS
logP0.99ChemAxon
logS-0.73ALOGPS
pKa (Strongest Basic)10.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.34 m³·mol⁻¹ChemAxon
Polarizability11.48 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-a38f41cef45a48b3b69dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-250861c17f6653736aa3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-000i-9000000000-469a52d1e9797b41e3beView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-006x-9000000000-fc2643a5767684b8bc95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-000e48c943499c169bddView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-9000000000-ccfecc37aae2b909c394View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-000f-9000000000-6ce1c7de6adde7b9b85cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9000000000-7fc3dae42e58a875d315View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-dbc7a46550f8a1ee57bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-262c4fd7c95dcc6eaf8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-f7528eebb5e541382ef9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-2dc7fbcba7e740af6082View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9000000000-08df561ff8b1d510b437View in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-6bbe2b2e1994246ba25cView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008319
KNApSAcK IDNot Available
Chemspider ID7606
KEGG Compound IDC02640
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7894
PDB IDLEN
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .