<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:09:31 UTC</creation_date>
  <update_date>2026-04-03 08:52:44 UTC</update_date>
  <accession/>
  <common_name>4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE</common_name>
  <class>SmallMolecule</class>
  <description>4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE is an organic compound with the formula C9H10O4 and an average molecular weight of 182.17 g/mol. 4-HYDROXY-3,5-DIMETHOXYBENZALDEHYDE belongs to the methoxyphenols, a subclass of phenols within the organic compounds. It is further classified under the superclass of benzenoids.

In industrial applications, this compound is utilized as a nutrient and a flavouring agent. It is found in or released from 18 recorded sources across several categories. Within food, food processing, and cookware, it is associated with cellar tools, food preservation, the preparation of malt, fermentation processes for beer, and food contact materials, among three other sources. It is also present in household cleaning and consumer products, including soap detergents, perfumes within detergents and soaps, bleaching agents, cigar cigarettes, other smoking requisites, and one additional source. Furthermore, the compound is linked to electrical and electronic equipment, specifically television systems, hybrid capacitors, electrodes, and conductors or conductive bodies characterised by the conductive materials. Recorded routes of exposure for this substance include oral, inhalation, and touch.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C9H10O4</chemical_formula>
  <average_molecular_weight>182.1733</average_molecular_weight>
  <monisotopic_moleculate_weight>182.057908808</monisotopic_moleculate_weight>
  <iupac_name>4-hydroxy-3,5-dimethoxybenzaldehyde</iupac_name>
  <traditional_iupac>syringaldehyde</traditional_iupac>
  <cas_registry_number>134-96-3</cas_registry_number>
  <smiles>COC1=CC(C=O)=CC(OC)=C1O</smiles>
  <inchi>InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3</inchi>
  <inchikey>KCDXJAYRVLXPFO-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenols</class>
    <sub_class>Methoxyphenols</sub_class>
    <direct_parent>Methoxyphenols</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Anisoles</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Dimethoxybenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Hydroxybenzaldehydes</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aldehyde</substituent>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Anisole</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl-aldehyde</substituent>
      <substituent>Benzaldehyde</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Dimethoxybenzene</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydroxybenzaldehyde</substituent>
      <substituent>M-dimethoxybenzene</substituent>
      <substituent>Methoxybenzene</substituent>
      <substituent>Methoxyphenol</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol ether</substituent>
      <substituent>Phenoxy compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>dimethoxybenzene</descriptor>
      <descriptor>hydroxybenzaldehyde</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.33</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.69</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.68e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>7.24</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-hydroxy-3,5-dimethoxybenzaldehyde</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>182.1733</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>182.057908808</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>COC1=CC(C=O)=CC(OC)=C1O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H10O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KCDXJAYRVLXPFO-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>55.76</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>47.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.76</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7224ea2e58&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>8655</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>8333</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
