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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
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-001i-9000000000-c7a89eacfdee0a6391d1View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-574f66588dfab0402c22View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-cbacb2f6f569309df9eeView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-8b23a8ba6fd943667323View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-00g0-2900000000-1469790132a82520b69aView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-574f66588dfab0402c22View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-cbacb2f6f569309df9eeView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-8b23a8ba6fd943667323View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-00g0-2900000000-1469790132a82520b69aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-9000000000-be90885b9c998b98408aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, positivesplash10-0006-9000000000-7188e7fbb84ce364093fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-052f-9000000000-fe94046784a8cacc1bb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-93ee3d5de1eed7355714View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-378dc6a99d7fe4256719View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-b706f1316ab173a1445aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-fc643f221d10cab0ac2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-ea34f0e23ef326100a26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9000000000-bfbf15cee383cc7eb654View 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-9000000000-41c058f7a5dc06cd167dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-88b40b630f3240da05f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-21e012de63609b7d10bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-6bda48c95edfcff8c639View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d99ac260da7a3d789d5eView in MoNA
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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19. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.