<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:10 UTC</creation_date>
  <update_date>2025-11-18 23:19:47 UTC</update_date>
  <accession>FDB010511</accession>
  <name>Propylparaben</name>
  <description>Antimicrobial agent, preservative, flavouring agent</description>
  <synonyms>
    <synonym>4-Hydroxybenzoate propyl ester</synonym>
    <synonym>4-Hydroxybenzoate, propyl ester</synonym>
    <synonym>4-hydroxybenzoic acid propyl ester</synonym>
    <synonym>4-Hydroxybenzoic acid propylester</synonym>
    <synonym>4-Hydroxybenzoic acid, propyl ester</synonym>
    <synonym>Aseptoform p</synonym>
    <synonym>Benzoic acid, 4-hydroxy-, propyl ester</synonym>
    <synonym>Benzoic acid, p-hydroxy-, propyl ester</synonym>
    <synonym>Betacide p</synonym>
    <synonym>Betacine p</synonym>
    <synonym>Chemacide PK</synonym>
    <synonym>Chemocide PK</synonym>
    <synonym>Chemoside PK</synonym>
    <synonym>E216</synonym>
    <synonym>E217 (Na salt)</synonym>
    <synonym>FEMA 2951</synonym>
    <synonym>Lexgard p</synonym>
    <synonym>n-Propyl 4-hydroxybenzoate</synonym>
    <synonym>N-Propyl 4-hydroxybenzoic acid</synonym>
    <synonym>N-propyl p-hydroxybenzoate</synonym>
    <synonym>N-Propyl P-hydroxybenzoic acid</synonym>
    <synonym>N-propyl-p-hydroxybenzoate</synonym>
    <synonym>N-propylparaben</synonym>
    <synonym>Nipagin p</synonym>
    <synonym>Nipasol</synonym>
    <synonym>P-Hydroxybenzoate propyl ester</synonym>
    <synonym>P-hydroxybenzoic acid n-propyl ester</synonym>
    <synonym>P-hydroxybenzoic acid propyl ester</synonym>
    <synonym>P-hydroxybenzoic acid, propyl ester</synonym>
    <synonym>P-hydroxybenzoic propyl ester</synonym>
    <synonym>P-hydroxypropyl benzoate</synonym>
    <synonym>P-Hydroxypropyl benzoic acid</synonym>
    <synonym>P-Oxybenzoesaeurepropylester</synonym>
    <synonym>Propagin</synonym>
    <synonym>Propyl 4-hydroxybenzoate</synonym>
    <synonym>Propyl aseptoform</synonym>
    <synonym>Propyl butex</synonym>
    <synonym>Propyl chemosept</synonym>
    <synonym>Propyl chemsept</synonym>
    <synonym>Propyl p-hydroxybenzoate</synonym>
    <synonym>Propyl P-hydroxybenzoic acid</synonym>
    <synonym>Propyl paraben</synonym>
    <synonym>Propyl parahydroxybenzoate</synonym>
    <synonym>Propyl parahydroxybenzoic acid</synonym>
    <synonym>Propyl parasept</synonym>
    <synonym>Propyl-4-hydroxybenzoate</synonym>
    <synonym>Propyl-paraben</synonym>
    <synonym>Propylparaben</synonym>
    <synonym>Propylparaben, USAN</synonym>
    <synonym>Propylparasept</synonym>
    <synonym>Protaben p</synonym>
    <synonym>Solbrol P</synonym>
    <synonym>Tegosept p</synonym>
  </synonyms>
  <chemical_formula>C10H12O3</chemical_formula>
  <average_molecular_weight>180.2005</average_molecular_weight>
  <monisotopic_moleculate_weight>180.07864425</monisotopic_moleculate_weight>
  <iupac_name>propyl 4-hydroxybenzoate</iupac_name>
  <traditional_iupac>propylparaben</traditional_iupac>
  <cas_registry_number>94-13-3</cas_registry_number>
  <smiles>CCCOC(=O)C1=CC=C(O)C=C1</smiles>
  <inchi>InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3</inchi>
  <inchikey>QELSKZZBTMNZEB-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.</description>
    <direct_parent>p-Hydroxybenzoic acid alkyl esters</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzoic acids and derivatives</sub_class>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>P-hydroxybenzoic acid alkyl ester</substituent>
      <substituent>Phenol</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>benzoate ester</external_descriptor>
      <external_descriptor>paraben</external_descriptor>
      <external_descriptor>phenols</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.28</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.27</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.60e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 96-97°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.55</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>8.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-6.1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>propyl 4-hydroxybenzoate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>180.2005</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>180.07864425</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCOC(=O)C1=CC=C(O)C=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C10H12O3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>QELSKZZBTMNZEB-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>46.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>49.34</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>19.35</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</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::NmrOneD</type>
      <spectrum_id>2711</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>3403</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>17792</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>26763</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>42853</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>101186</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>154440</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>1064</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>5558</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>5559</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>5560</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>84987</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>84988</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>84989</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>146973</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>146974</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>146975</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>440638</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2230564</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2235830</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2237531</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2237993</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2239598</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2239983</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2241593</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2241715</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2242027</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2242287</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2243599</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2243856</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2244173</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2244264</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2245850</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2245930</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2246432</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2247779</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB32574</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:0x00007f08c401a5f8&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c401a440&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c401a288&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c401a0d0&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c4019f18&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c4019d60&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c4019ba8&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c40199f0&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c4019838&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c4019680&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c40194c8&gt;</reference>
    <reference>#&lt;Reference:0x00007f08c4019310&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
    <flavor>
      <name>burnt</name>
    </flavor>
    <flavor>
      <name>hawthorn</name>
    </flavor>
    <flavor>
      <name>smoky</name>
    </flavor>
    <flavor>
      <name>sweet</name>
    </flavor>
    <flavor>
      <name>woody</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
