Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:08:44 UTC
Update date2018-05-28 23:25:06 UTC
Primary IDFDB009650
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropylamine
DescriptionIsopropylamine, also known as 2-aminopropane or 2-propanamine, is a member of the class of compounds known as monoalkylamines. Monoalkylamines are organic compounds containing an primary aliphatic amine group. Isopropylamine is soluble (in water) and a very strong basic compound (based on its pKa). Isopropylamine is an ammoniacal and fishy tasting compound found in corn and soy bean, which makes isopropylamine a potential biomarker for the consumption of these food products. Isopropylamine (monoisopropyl amine, MIPA, 2-Propylamine) is an organic compound, an amine. It is a hygroscopic colorless liquid with ammonia-like odor. It is miscible with water and flammable. It is a valuable intermediate in chemical industry .
CAS Number75-31-0
Structure
Thumb
Synonyms
SynonymSource
2-AminopropaneChEBI
2-PropanamineChEBI
MonoisopropylamineChEBI
1-Methylethylaminebiospider
2-Amino-propaanbiospider
2-AMINO-PROPANEbiospider
2-Amino-propanobiospider
2-Aminopropanbiospider
2-Aminopropan (GERMAN)biospider
2-Propaneaminebiospider
2-Propylaminebiospider
iso-C3H7NH2biospider
Iso-propylamine gasbiospider
Isopropilaminabiospider
Isopropylamine [UN1221] [Flammable liquid]biospider
Propan-2-aminebiospider
Propanal, 2-amino-biospider
Propane, 2-amino-biospider
Propylamine monobiospider
Sec-propylaminebiospider
Predicted Properties
PropertyValueSource
Water Solubility205 g/LALOGPS
logP-0.05ALOGPS
logP0.15ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.09 m³·mol⁻¹ChemAxon
Polarizability7.61 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H9N
IUPAC namepropan-2-amine
InChI IdentifierInChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
InChI KeyJJWLVOIRVHMVIS-UHFFFAOYSA-N
Isomeric SMILESCC(C)N
Average Molecular Weight59.1103
Monoisotopic Molecular Weight59.073499293
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-95.1 oC
Boiling PointNot Available
Experimental Water Solubility@2ND]
Experimental logP0.26HANSCH,C ET AL. (1995)
Experimental pKa10.6
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-d269e6789094a9eaea0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-c855f6ff35747faaf9edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-3d5e68fae524f9836811View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-64ed274ebcf4fdd4a643View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-9e690c7f81683ab1ed8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-38008034e08bf7a6b30eView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-44a6495b3a9c4a055678View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC06748
Pubchem Compound ID6363
Pubchem Substance IDNot Available
ChEBI ID15739
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1910
Dr. Duke IDISOPROPYL-AMINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1252851
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fishy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ammoniacal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).