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Record Information
Version3.6
Creation Date2012-09-11 17:44:41 UTC
Update Date2016-02-11 02:00:54 UTC
HMDB IDHMDB31659
Secondary Accession NumbersNone
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 ergot 3-methyl-1-butylamine belongs to the family of Alkylamines. These are organic compounds containing an alkylamine group.
Structure
Thumb
Synonyms
ValueSource
1-amino-3-MethylbutaneChEBI
3,3-DimethylpropylamineChEBI
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
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 KeyInChIKey=BMFVGAAISNGQNM-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassPrimary amines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Food
BiofunctionNot Available
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
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 mg/mLALOGPS
logP1.15ALOGPS
logP0.99ChemAxon
logS-0.73ALOGPS
pKa (Strongest Basic)10.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.34 m3·mol-1ChemAxon
Polarizability11.48 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-6bbe2b2e1994246ba25cView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
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
NuGOwiki LinkHMDB31659
Metagene LinkHMDB31659
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.