<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:43 UTC</creation_date>
  <update_date>2018-05-28 23:24:59 UTC</update_date>
  <accession>FDB009640</accession>
  <name>Isobutylene-isoprene copolymer</name>
  <description>It is used as a food additive .</description>
  <synonyms>
    <synonym>1,3-Butadiene, 2-methyl-, polymer with 2-methyl-1-propene</synonym>
    <synonym>2-Methyl-1,3-butadiene polymer with 2-methyl-1-propene</synonym>
    <synonym>Butyl rubber</synonym>
    <synonym>Butyl rubber, brominated</synonym>
    <synonym>Chlorinated isobutylene, isoprene polymer</synonym>
    <synonym>Isobutylene-isoprene copolymer, chlorinated</synonym>
    <synonym>Isobutylene, isoprene polymer, brominated</synonym>
    <synonym>Isobutylene/isoprene copolymer</synonym>
    <synonym>Poly(isobutylene-co-isoprene)</synonym>
  </synonyms>
  <chemical_formula>C9H16</chemical_formula>
  <average_molecular_weight>124.2233</average_molecular_weight>
  <monisotopic_moleculate_weight>124.125200512</monisotopic_moleculate_weight>
  <iupac_name>2-methylbuta-1,3-diene; 2-methylprop-1-ene</iupac_name>
  <traditional_iupac>isobutylene; isoprene</traditional_iupac>
  <cas_registry_number>9010-85-9</cas_registry_number>
  <smiles>CC(C)=C.CC(=C)C=C</smiles>
  <inchi>InChI=1S/C5H8.C4H8/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;1H2,2-3H3</inchi>
  <inchikey>VHOQXEIFYTTXJU-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.</description>
    <direct_parent>Branched unsaturated hydrocarbons</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Unsaturated hydrocarbons</class>
    <sub_class>Branched unsaturated hydrocarbons</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Olefins</alternative_parent>
      <alternative_parent>Unsaturated aliphatic hydrocarbons</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Branched unsaturated hydrocarbon</substituent>
      <substituent>Olefin</substituent>
      <substituent>Unsaturated aliphatic hydrocarbon</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.88</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2-methylbuta-1,3-diene; 2-methylprop-1-ene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>124.2233</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>124.125200512</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)=C.CC(=C)C=C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C9H16</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C5H8.C4H8/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;1H2,2-3H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>VHOQXEIFYTTXJU-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>24.58</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>8.58</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</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::MsMs</type>
      <spectrum_id>100785</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>100786</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>100787</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>166227</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>166228</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>166229</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB32344</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce30992650&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
