<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-20 14:56:29 UTC</creation_date>
  <update_date>2026-08-22 18:13:05 UTC</update_date>
  <accession/>
  <common_name>Methacrylaldehyde</common_name>
  <class>SmallMolecule</class>
  <description>Methacrylaldehyde is an organic compound with the chemical formula C4H6O and an average molecular weight of 70.09 g/mol. Methacrylaldehyde belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds.

This substance is found in or released from 44 recorded sources. Within the category of electrical and electronic equipment, it is associated with amplifiers, antennas, coils, adjustable resistors, auxiliary devices, and 20 additional items. In the context of household cleaning and consumer products, sources include bleaching agents, ash trays, cigar cigarettes, other smoking requisites, non electric simulated smoking devices, and 7 more. Regarding food, food processing, and cookware, it is linked to food contact materials, food preservation, fermentation processes for beer, preparation of wort, preparation of wine or sparkling wine, and 1 other source. Additionally, it is found in building and construction materials, specifically ceilings. Recorded exposure routes for the compound include oral, touch, and inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C4H6O</chemical_formula>
  <average_molecular_weight>70.0898</average_molecular_weight>
  <monisotopic_moleculate_weight>70.041864814</monisotopic_moleculate_weight>
  <iupac_name>2-methylprop-2-enal</iupac_name>
  <traditional_iupac>methacrolein</traditional_iupac>
  <cas_registry_number>78-85-3</cas_registry_number>
  <smiles>CC(=C)C=O</smiles>
  <inchi>InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3</inchi>
  <inchikey>STNJBCKSHOAVAJ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Carbonyl compounds</sub_class>
    <direct_parent>Enals</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Short-chain aldehydes</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aldehyde</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Enal</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Short-chain aldehyde</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</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>0.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.14e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-methylprop-2-enal</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>70.0898</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>70.041864814</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(=C)C=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C4H6O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>STNJBCKSHOAVAJ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>17.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>20.72</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>7.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7224d2af08&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6562</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6314</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
