<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:04:42 UTC</creation_date>
  <update_date>2020-09-17 15:35:17 UTC</update_date>
  <accession>FDB000755</accession>
  <name>2-Methylpropane</name>
  <description>Isobutane or 2-Methylpropane, also known as (CH3)2ch-CH3, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. It is a chemical compound with molecular formula HC(CH3)3. It is an isomer of butane. It is the simplest alkane with a tertiary carbon. Propellant/aerating agent used in foods. Recent concerns with depletion of the ozone layer by freon gases have led to increased use of isobutane as a gas for refrigeration systems, especially in domestic refrigerators and freezers, and as a propellant in aerosol sprays. When used as a refrigerant or a propellant, isobutane is also known as R-600a. Some portable camp stoves use a mixture of isobutane with propane, usually 80:20. Isobutane is used as a feedstock in the petrochemical industry, for example in the synthesis of isooctane. Its UN number (for hazardous substances see shipping) is UN 1969. Isobutane is the R group for the amino acid leucine. Isobutane is obtained by isomerization of butane.</description>
  <synonyms>
    <synonym>(CH3)2CH-CH3</synonym>
    <synonym>1,1-Dimethylethane</synonym>
    <synonym>2-Hydroxy-2-methylpropanenitrile</synonym>
    <synonym>2-Hydroxyisobutyronitrile</synonym>
    <synonym>2-Methyllactonitrile</synonym>
    <synonym>4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide</synonym>
    <synonym>4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulphonamide</synonym>
    <synonym>A 31 (hydrocarbon)</synonym>
    <synonym>Acetone cyanhydrin</synonym>
    <synonym>Acetone cyanohydrin</synonym>
    <synonym>Alkanes, C4-5</synonym>
    <synonym>Alpha-hydroxyisobutyronitrile</synonym>
    <synonym>Butane, branched and linear</synonym>
    <synonym>E943b</synonym>
    <synonym>I-butane</synonym>
    <synonym>iso-C4H10</synonym>
    <synonym>Isobutane</synonym>
    <synonym>Isobutane (NF)</synonym>
    <synonym>Isobutane mixtures</synonym>
    <synonym>Methylpropane</synonym>
    <synonym>Propane, 2-methyl-</synonym>
    <synonym>Propane, 2-methyl-isobutane</synonym>
    <synonym>Smx-ha</synonym>
    <synonym>SMX-NHOH</synonym>
    <synonym>Sulfamethoxazole hydroxylamine</synonym>
    <synonym>Sulphamethoxazole hydroxylamine</synonym>
    <synonym>Tert-butane</synonym>
    <synonym>Trimethylmethane</synonym>
  </synonyms>
  <chemical_formula>C4H10</chemical_formula>
  <average_molecular_weight>58.1222</average_molecular_weight>
  <monisotopic_moleculate_weight>58.07825032</monisotopic_moleculate_weight>
  <iupac_name>2-methylpropane</iupac_name>
  <traditional_iupac>isobutane</traditional_iupac>
  <cas_registry_number>114438-33-4</cas_registry_number>
  <smiles>CC(C)C</smiles>
  <inchi>InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3</inchi>
  <inchikey>NNPPMTNAJDCUHE-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.</description>
    <direct_parent>Branched alkanes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Saturated hydrocarbons</class>
    <sub_class>Alkanes</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Branched alkane</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>alkane</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.16</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.74</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.05e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Fp -145°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.08</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2-methylpropane</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>58.1222</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>58.07825032</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C4H10</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>NNPPMTNAJDCUHE-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>20.15</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>8.18</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</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>1117</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>27075</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>115021</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>129246</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>51393</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>51394</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>51395</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>163344</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>163345</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>163346</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440461</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440462</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440463</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440464</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440465</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3440466</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB60985</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>30363</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
