7811 <common-name>METHYL 4-PHENYLBUTYRATE</common-name> <description>METHYL 4-PHENYLBUTYRATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the chemical formula C11H14O2 and an average molecular weight of 178.23 g/mol. Industrially, it is utilized as a nutrient and a flavouring agent. The compound is recorded as being found in food, food processing, and cookware, specifically within food contact materials. Recorded exposure routes for this substance include oral, inhalation, and touch.</description> <cas>2046-17-5</cas> <pubchem-id>281254</pubchem-id> <chemical-formula>C11H14O2</chemical-formula> <weight>178.23</weight> <appearance nil="true"/> <melting-point nil="true"/> <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 nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-19T02:16:50Z</created-at> <updated-at type="dateTime">2026-08-18T10:31:50Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <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>COC(=O)CCCC1=CC=CC=C1</moldb-smiles> <moldb-formula>C11H14O2</moldb-formula> <moldb-inchi>InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3</moldb-inchi> <moldb-inchikey>YRYZGVBKMWFWGT-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">178.2277</moldb-average-mass> <moldb-mono-mass type="decimal">178.099379692</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>247721</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>CHEM006706</chemdb-id> <dsstox-id>DTXSID90174421</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00021830</susdat-id> <iupac>methyl 4-phenylbutanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>51.3367</moldb-refractivity> <moldb-polarizability>20.1250032105519</moldb-polarizability> <moldb-rotatable-bond-count>5</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>-7.024101876542672</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.89</moldb-alogps-logp> <moldb-alogps-logs>-3.48</moldb-alogps-logs> <moldb-alogps-solubility>5.86e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acid esters</subklass> <paper-count type="integer">112</paper-count> <sync-id>CED0006758</sync-id> <structure-inchikey>YRYZGVBKMWFWGT-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>20000000000000000800000000000000000000000000010000000000000000000000000000000000000000000000004000000000000000000000000000000000000000000000000000000000000000020000000000100000000000000000000000000010000000040000000000000000000000000000000002000000000000000040040200000800000000000000080000000000100000000001000000000000000000000000000000000082001000000000000000000000000000000000000000008000000000000000000000000000000000000000000040220000000000000000000000000000040000000010400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>2000020e0008000000010020000000000000050000002000400200000440000000008000000000010000800000042000a0000c30010000443000a0000084110000020000000080102000620100000001004000011200000420000009000c2004040000020000000000402000002000801000046004110800000011000200440000044000000800000088080008100c00024440008200040800000080000041000000004000000008000034201002c0000000410840000000000000021000000004040000000180000000000200000000000000400000000000080000000000080000010000000000000002200000000010004000020000000052000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADQAAAIABBgBgAAAAAQMIACgAAAAD AgYAKAAAAAMECAAoAAAAAwIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIGQCgA AAADBAZAaAAAAAMDAQZAaAAAAAMDAQZAaAAAAAMDAQZAaAAAAAMDAQZAaAAA AAMDAQsAAQABAiACAygCAgQABAUABQYABgcABwhoDAgJaAwJCmgMCgtoDAsM aAwMB2gMQgEAAAAGBwwLCgkIFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:03Z</structure-indexed-at> </compound>