<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:44 UTC</creation_date>
  <update_date>2025-11-18 23:17:16 UTC</update_date>
  <accession>FDB009650</accession>
  <name>Isopropylamine</name>
  <description>Isopropylamine, 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 .</description>
  <synonyms>
    <synonym>1-Methylethylamine</synonym>
    <synonym>2-Amino-propaan</synonym>
    <synonym>2-AMINO-PROPANE</synonym>
    <synonym>2-Amino-propano</synonym>
    <synonym>2-Aminopropan</synonym>
    <synonym>2-Aminopropan (GERMAN)</synonym>
    <synonym>2-Aminopropane</synonym>
    <synonym>2-Propanamine</synonym>
    <synonym>2-Propaneamine</synonym>
    <synonym>2-Propylamine</synonym>
    <synonym>iso-C3H7NH2</synonym>
    <synonym>Iso-propylamine gas</synonym>
    <synonym>Isopropilamina</synonym>
    <synonym>Isopropylamine [UN1221] [Flammable liquid]</synonym>
    <synonym>Monoisopropylamine</synonym>
    <synonym>Propan-2-amine</synonym>
    <synonym>Propanal, 2-amino-</synonym>
    <synonym>Propane, 2-amino-</synonym>
    <synonym>Propylamine mono</synonym>
    <synonym>Sec-propylamine</synonym>
  </synonyms>
  <chemical_formula>C3H9N</chemical_formula>
  <average_molecular_weight>59.1103</average_molecular_weight>
  <monisotopic_moleculate_weight>59.073499293</monisotopic_moleculate_weight>
  <iupac_name>propan-2-amine</iupac_name>
  <traditional_iupac>isopropylamine</traditional_iupac>
  <cas_registry_number>75-31-0</cas_registry_number>
  <smiles>CC(C)N</smiles>
  <inchi>InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3</inchi>
  <inchikey>JJWLVOIRVHMVIS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.</description>
    <direct_parent>Monoalkylamines</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Amines</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary aliphatic amine</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>a small molecule</external_descriptor>
      <external_descriptor>alkylamines</external_descriptor>
      <external_descriptor>primary aliphatic amine</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state>liquid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.05</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.54</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.05e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>-95.1 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.15</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>10.43</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>propan-2-amine</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>59.1103</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>59.073499293</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C3H9N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>JJWLVOIRVHMVIS-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>26.02</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>19.09</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>7.61</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>1528</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>115391</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>129737</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>3972</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>4255</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>68349</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>68350</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>68351</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>126354</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>126355</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>126356</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440806</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440807</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440808</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440809</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440810</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440811</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>15739</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>Corn</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Zea mays</name_scientific>
      <ncbi_taxonomy_id>4577</ncbi_taxonomy_id>
      <average_value>0.23</average_value>
      <max_value>0.23</max_value>
      <min_value>0.23</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Red wine</name>
      <food_type>Type 2</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
      <average_value>0.05</average_value>
      <max_value>0.05</max_value>
      <min_value>0.05</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Soy bean</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Glycine max</name_scientific>
      <ncbi_taxonomy_id>3847</ncbi_taxonomy_id>
    </food>
    <food>
      <name>White wine</name>
      <food_type>Type 2</food_type>
      <category/>
      <name_scientific/>
      <ncbi_taxonomy_id/>
      <average_value>0.03</average_value>
      <max_value>0.04</max_value>
      <min_value>0.02</min_value>
      <unit>mg/100 g</unit>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>ammoniacal</name>
    </flavor>
    <flavor>
      <name>fishy</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
