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iso-Butylamine (CHEM004041)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:33:12 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004041
Identification
Common Nameiso-Butylamine
ClassSmall Molecule
DescriptionAn alkylamine having isobutyl as the alkyl group. It has been isolated from Sambucus nigra (Elderberry).
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Amino-2-methylpropaneChEBI
2-Methyl-1-aminopropaneChEBI
2-Methyl-1-propanamineChEBI
2-MethylpropylamineChEBI
3-Methyl-2-propylamineChEBI
I-butylamineChEBI
IBAChEBI
Iso-butylamineChEBI
Iso-C4H9NH2ChEBI
IsobutylamineChEBI
MonoisobutylamineChEBI
ValamineChEBI
2-Methylpropan-1-amineKegg
2-Methyl-1-propanamine, 9ciHMDB
2-MethylpropanamineHMDB
Isobutylamine, 8ciHMDB
Valamine?HMDB
Isobutylamine hydrochlorideMeSH, HMDB
Chemical FormulaC4H11N
Average Molecular Mass73.137 g/mol
Monoisotopic Mass73.089 g/mol
CAS Registry Number78-81-9
IUPAC Name2-methylpropan-1-amine
Traditional Nameisobutylamine
SMILESCC(C)CN
InChI IdentifierInChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
InChI KeyKDSNLYIMUZNERS-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 Solubility85.5 g/LALOGPS
logP0.54ALOGPS
logP0.62ChemAxon
logS0.07ALOGPS
pKa (Strongest Basic)10.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.66 m³·mol⁻¹ChemAxon
Polarizability9.51 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-574f66588dfab0402c22Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-cbacb2f6f569309df9eeSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-8b23a8ba6fd943667323Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00g0-2900000000-1469790132a82520b69aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-574f66588dfab0402c22Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-cbacb2f6f569309df9eeSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-8b23a8ba6fd943667323Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00g0-2900000000-1469790132a82520b69aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-c7a89eacfdee0a6391d1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-9000000000-be90885b9c998b98408aSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, positivesplash10-0006-9000000000-7188e7fbb84ce364093fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-052f-9000000000-fe94046784a8cacc1bb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-93ee3d5de1eed7355714Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-378dc6a99d7fe4256719Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-b706f1316ab173a1445aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-fc643f221d10cab0ac2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-ea34f0e23ef326100a26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9000000000-bfbf15cee383cc7eb654Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ec2c51ce9a0f917d7249Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-41c058f7a5dc06cd167dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-88b40b630f3240da05f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-21e012de63609b7d10bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-6bda48c95edfcff8c639Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d99ac260da7a3d789d5eSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDNot Available
HMDB IDHMDB0034198
FooDB IDFDB012495
Phenol Explorer IDNot Available
KNApSAcK IDC00050472
BiGG IDNot Available
BioCyc IDCPD-630
METLIN IDNot Available
PDB IDIBN
Wikipedia LinkIsobutylamine
Chemspider ID6310
ChEBI ID15997
PubChem Compound ID6558
Kegg Compound IDC02787
YMDB IDNot Available
ECMDB IDECMDB21408
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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13. Pramateftaki PV, Metafa M, Karapetrou G, Marmaras G: Assessment of the genetic polymorphism and biogenic amine production of indigenous Oenococcus oeni strains isolated from Greek red wines. Food Microbiol. 2012 Feb;29(1):113-20. doi: 10.1016/j.fm.2011.09.007. Epub 2011 Sep 17.
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16. Taniguchi K, Murata K, Murakami Y, Takahashi S, Nakamura T, Hashimoto K, Koshino H, Dohmae N, Yohda M, Hirose T, Maeda M, Odaka M: Novel catalytic activity of nitrile hydratase from Rhodococcus sp. N771. J Biosci Bioeng. 2008 Aug;106(2):174-9. doi: 10.1263/jbb.106.174.
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19. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.