<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-04 14:02:15 UTC</creation_date>
  <update_date>2026-08-22 23:51:23 UTC</update_date>
  <accession/>
  <common_name>1-Buten-3-yne, 2-methyl-</common_name>
  <class>SmallMolecule</class>
  <description>1-Buten-3-yne, 2-methyl- is an organic compound with the formula C5H6 and an average molecular weight of 66.10 g/mol. 1-Buten-3-yne, 2-methyl- belongs to the branched unsaturated hydrocarbons, a subclass of unsaturated hydrocarbons within the organic compounds. This substance has been identified in or released from two recorded sources: tobacco product cases, categorized under household cleaning and consumer products, and the processing of meats, categorized under food, food processing and cookware.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1-Buten-3-yne, 2-methyl-</synonym>
    <synonym>1-Buten-3-yne,2-methyl- (6CI,8CI,9CI)</synonym>
    <synonym>1-Buten-3-yne,2-methyl-(6ci,8ci,9ci)</synonym>
    <synonym>1-Butene-3-yne, 2-methyl-</synonym>
    <synonym>2-METHYL BUT-1-EN-3-YNE</synonym>
    <synonym>2-Methyl-1-buten-3-yne</synonym>
    <synonym>2-METHYL-1-BUTEN-3-YNE, 99%</synonym>
    <synonym>2-Methyl-1-butene-3-yne</synonym>
    <synonym>2-Methyl-1-butenyne</synonym>
    <synonym>2-Methyl-but-1-en-3-yne</synonym>
    <synonym>2-Methylbut-1-en-3-yne</synonym>
    <synonym>2-Methylbutenyne</synonym>
    <synonym>3-Methyl-3-buten-1-yne</synonym>
    <synonym>3-Methyl-3-butene-1-yne</synonym>
    <synonym>78808</synonym>
    <synonym>969175</synonym>
    <synonym>CH2=C(CH3)C.$.CH</synonym>
    <synonym>Isopropenyl acetylene</synonym>
    <synonym>Isopropenylacetylene</synonym>
    <synonym>Valylene</synonym>
    <synonym>WLN: 1UU1Y1&amp;U1</synonym>
  </synonyms>
  <chemical_formula>C5H6</chemical_formula>
  <average_molecular_weight>66.103</average_molecular_weight>
  <monisotopic_moleculate_weight>66.04695</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>78-80-8</cas_registry_number>
  <smiles>CC(=C)C#C</smiles>
  <inchi>InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3</inchi>
  <inchikey>BOFLDKIFLIFLJA-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>1.9</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>66.103</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>66.04695</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(=C)C#C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C5H6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>BOFLDKIFLIFLJA-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>62323</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>56118</chemspider_id>
  <kegg_id/>
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</compound>
