<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:03 UTC</creation_date>
  <update_date>2015-07-20 22:48:12 UTC</update_date>
  <accession>FDB012209</accession>
  <name>Methyl acrylate</name>
  <description>Methyl acrylate is a contact allergen present in nail lacquer.; Methyl acrylate is a volatile alpha beta unsubstituted methyl ester used in the preparation of polyamidoamine (PAMAM) dendrimers typically by Michael addition with a primary amine.</description>
  <synonyms>
    <synonym>2-Propenoic acid, methyl ester</synonym>
    <synonym>Acrylate de methyle</synonym>
    <synonym>Acrylate methyl ester</synonym>
    <synonym>Acrylic acid methyl ester</synonym>
    <synonym>Acrylic acid, methyl ester</synonym>
    <synonym>CH2=CHCOOCH3</synonym>
    <synonym>Curithane 103</synonym>
    <synonym>Methacrylate</synonym>
    <synonym>Methoxycarbonylethylene</synonym>
    <synonym>Methyl 2-propenoate</synonym>
    <synonym>Methyl acrylate</synonym>
    <synonym>Methyl acrylate, inhibited</synonym>
    <synonym>Methyl acrylate, inhibited [UN1919] [Flammable liquid]</synonym>
    <synonym>Methyl acrylate, monomer</synonym>
    <synonym>Methyl ester acrylic acid</synonym>
    <synonym>Methyl ester of 2-propenoic acid</synonym>
    <synonym>Methyl prop-2-enoate</synonym>
    <synonym>Methyl propenate</synonym>
    <synonym>Methyl propenoate</synonym>
    <synonym>Methyl-acrylat</synonym>
    <synonym>Methyl-acrylat (german)</synonym>
    <synonym>Methylacrylaat</synonym>
    <synonym>Methylacrylate</synonym>
    <synonym>Methylester kyseliny akrylove</synonym>
    <synonym>Metilacrilato</synonym>
  </synonyms>
  <chemical_formula>C4H6O2</chemical_formula>
  <average_molecular_weight>86.0892</average_molecular_weight>
  <monisotopic_moleculate_weight>86.036779436</monisotopic_moleculate_weight>
  <iupac_name>methyl prop-2-enoate</iupac_name>
  <traditional_iupac>methyl acrylate</traditional_iupac>
  <cas_registry_number>96-33-3</cas_registry_number>
  <smiles>COC(=O)C=C</smiles>
  <inchi>InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3</inchi>
  <inchikey>BAPJBEWLBFYGME-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).</description>
    <direct_parent>Acrylic acid esters</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Acrylic acids and derivatives</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Enoate esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Methyl esters</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Acrylic acid ester</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha,beta-unsaturated carboxylic ester</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Enoate ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Methyl ester</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>enoate ester</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.67</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.13</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.42e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp ?76.5°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.91</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-6.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>methyl prop-2-enoate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>86.0892</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>86.036779436</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>COC(=O)C=C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C4H6O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>BAPJBEWLBFYGME-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>26.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>22.06</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>8.49</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</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>
  <pathways>
  </pathways>
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  </spectra>
  <hmdb_id>HMDB33977</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:0x000055ce323b9498&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b92b8&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b90b0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b8ed0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b8cf0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b8b10&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b8908&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b8750&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b8570&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b8368&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b81b0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b7f80&gt;</reference>
    <reference>#&lt;Reference:0x000055ce323b7d78&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
