<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4963</id>
  <title>T3D4908</title>
  <common-name>2-Pentyl-3-phenyl-2-propenal</common-name>
  <description>2-Pentyl-3-phenyl-2-propenal is a flavouring ingredient

2-pentyl-3-phenyl-2-propenal belongs to the family of Cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.</description>
  <cas>122-40-7</cas>
  <pubchem-id>1623625</pubchem-id>
  <chemical-formula>C14H18O</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>80 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T05:21:48Z</created-at>
  <updated-at type="dateTime">2026-05-14T19:41:43Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C12288</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id>DB14175</drugbank-id>
  <pdb-id nil="true"/>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCC\C(C=O)=C/C1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C14H18O</moldb-formula>
  <moldb-inchi>InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11+</moldb-inchi>
  <moldb-inchikey>HMKKIXGYKWDQSV-SDNWHVSQSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">202.2921</moldb-average-mass>
  <moldb-mono-mass type="decimal">202.135765198</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>4.15</logp>
  <hmdb-id>HMDB31313</hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>1302718</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>CHEM003864</chemdb-id>
  <dsstox-id>DTXSID80859230</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin>REACH</stoff-ident-origin>
  <stoff-ident-id>SI00002218</stoff-ident-id>
  <susdat-id>NS00079153</susdat-id>
  <iupac>(2Z)-2-(phenylmethylidene)heptanal</iupac>
  <moldb-polar-surface-area>17.07</moldb-polar-surface-area>
  <moldb-refractivity>64.89560000000002</moldb-refractivity>
  <moldb-polarizability>24.626814872604207</moldb-polarizability>
  <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count>
  <moldb-acceptor-count>1</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-4.494005820133316</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>3.93</moldb-alogps-logp>
  <moldb-alogps-logs>-4.47</moldb-alogps-logs>
  <moldb-alogps-solubility>6.90e-03 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Phenylpropanoids and polyketides</superklass>
  <klass>Cinnamaldehydes</klass>
  <subklass nil="true"/>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0004963</sync-id>
</compound>
