<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3272</id>
  <title>T3D3230</title>
  <common-name>2-Methoxy-4-propylphenol</common-name>
  <description>2-Methoxy-4-propylphenol is a flavouring ingredient2-Methoxy-4-propylphenol belongs to the family of Methoxyphenols and Derivatives. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.</description>
  <cas>2785-87-7</cas>
  <pubchem-id>17739</pubchem-id>
  <chemical-formula>C10H14O2</chemical-formula>
  <weight>166.099380</weight>
  <appearance>Colorless clear liquid (L1609).</appearance>
  <melting-point></melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Dermal (L1609, A2445) ; eye contact  (L1609, A2445) ;  inhalation (L1609, A2445) ; oral (L1609, A2445) </route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Dihydroeugenol may cause allergic contact dermatitis via two different mechanisms: The poison ivy and the phenolic radical mechanisms (A2445).</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity>LD50: 2000.00  mg/kg (Oral, Mouse) (L1609)
LD50: 2600.00  mg/kg (Oral, Rat) (L1609)
LD50: 310.00  mg/kg (Dermal, Rabbit) (L1609)</toxicity>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity (not listed by IARC). (L135)</carcinogenicity>
  <use-source>Used as flavoring and fragrance ingredient (L1609).</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Dermatitis (A2445).</health-effects>
  <symptoms>Choking, drowsiness, and respiratory disruptions after inhalation; irritation, and reddening of the eyes; skin irritation; queasiness, and stomach aches following ingestion(L1609, MSDS).</symptoms>
  <treatment>Treat symptomatically and supportively. Do not induce vomiting. (L1610)</treatment>
  <created-at type="dateTime">2009-07-30T17:56:36Z</created-at>
  <updated-at type="dateTime">2026-03-31T21:46:37Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id>CPD-10489</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>Dihydroeugenol</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCC1=CC(OC)=C(O)C=C1</moldb-smiles>
  <moldb-formula>C10H14O2</moldb-formula>
  <moldb-inchi>InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3</moldb-inchi>
  <moldb-inchikey>PXIKRTCSSLJURC-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">166.217</moldb-average-mass>
  <moldb-mono-mass type="decimal">166.099379692</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB32135</hmdb-id>
  <chembl-id nil="true"/>
  <chemspider-id>16763</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM002450</chemdb-id>
  <dsstox-id>DTXSID2047199</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00012234</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>29.46</moldb-polar-surface-area>
  <moldb-refractivity>48.74530000000001</moldb-refractivity>
  <moldb-polarizability>18.779049786264128</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>10.288998070821588</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-4.891052329275539</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>2.87</moldb-alogps-logp>
  <moldb-alogps-logs>-2.27</moldb-alogps-logs>
  <moldb-alogps-solubility>8.87e-01 g/l</moldb-alogps-solubility>
</compound>
