6797 <common-name>ETHYL 4-PHENYLBUTYRATE</common-name> <description>ETHYL 4-PHENYLBUTYRATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This compound has the formula C12H16O2 and an average molecular weight of 192.25 g/mol. It is categorized as a lipid and lipid-like molecule. Industrially, it is utilized as a nutrient and a flavouring agent. ETHYL 4-PHENYLBUTYRATE is recorded as being released from household cleaning and consumer products, specifically cigar cigarettes.</description> <cas>10031-93-3</cas> <pubchem-id>61452</pubchem-id> <chemical-formula>C12H16O2</chemical-formula> <weight>192.25</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">2016-05-19T02:05:18Z</created-at> <updated-at type="dateTime">2026-08-18T18:55:50Z</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>CCOC(=O)CCCC1=CC=CC=C1</moldb-smiles> <moldb-formula>C12H16O2</moldb-formula> <moldb-inchi>InChI=1S/C12H16O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3</moldb-inchi> <moldb-inchikey>GGFNXKFGVQQNRV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">192.2542</moldb-average-mass> <moldb-mono-mass type="decimal">192.115029756</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>55375</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>CHEM005692</chemdb-id> <dsstox-id>DTXSID90143132</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00021426</susdat-id> <iupac>ethyl 4-phenylbutanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>56.08530000000001</moldb-refractivity> <moldb-polarizability>22.218935563162734</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>-7.032244628715779</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>3.26</moldb-alogps-logp> <moldb-alogps-logs>-3.72</moldb-alogps-logs> <moldb-alogps-solubility>3.67e-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">35</paper-count> <sync-id>CED0011099</sync-id> <structure-inchikey>GGFNXKFGVQQNRV-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000000010000000000000000000000000000000000002000000000000000000000004000000000000000000000000000000000000000000000000000000000000000020000004000100000000000000000000000000010000000000000000000000000000000000000000002000000000000000040040200000800000000000000000000000000100000000021000000000000000000000000000000000082001000000000000000000000000000000000000000008000000000000000000000000000000000000002000040220000000000000000000000000000040000000010400000000000000000000000000004000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADgAAAIABBgBgAAAAAQMGAGAAAAAC AggAKAAAAAMCBgAoAAAAAwQIACgAAAADAgYAYAAAAAICBgBgAAAAAgIGAGAA AAACAgZAKAAAAAMEBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAA AwMBBkBoAAAAAwMBCwABAAECAAIDIAMEKAIDBQAFBgAGBwAHCAAICWgMCQpo DAoLaAwLDGgMDA1oDA0IaAxCAQAAAAYIDQwLCgkXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:33Z</structure-indexed-at> </compound>