8795 <common-name>O-TOLYL ISOBUTYRATE</common-name> <description>O-TOLYL ISOBUTYRATE belongs to the phenol esters, a class of benzenoids within the organic compounds. This compound has the formula C11H14O2 and an average molecular weight of 178.23 g/mol. In industrial applications, it serves as a flavouring agent and a nutrient.</description> <cas>36438-54-7</cas> <pubchem-id>61954</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">2016-05-19T02:29:09Z</created-at> <updated-at type="dateTime">2026-08-18T10:33:39Z</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>CC(C)C(=O)OC1=CC=CC=C1C</moldb-smiles> <moldb-formula>C11H14O2</moldb-formula> <moldb-inchi>InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3</moldb-inchi> <moldb-inchikey>FDJBDZVTTXWIQM-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>2.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>55811</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>CHEM007690</chemdb-id> <dsstox-id>DTXSID30189958</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00022103</susdat-id> <iupac>(2-methylphenyl) 2-methylpropanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>51.433000000000014</moldb-refractivity> <moldb-polarizability>19.891514431466454</moldb-polarizability> <moldb-rotatable-bond-count>3</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>-7.2138364994387665</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.80</moldb-alogps-logp> <moldb-alogps-logs>-3.19</moldb-alogps-logs> <moldb-alogps-solubility>1.15e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Phenol esters</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0033148</sync-id> <structure-inchikey>FDJBDZVTTXWIQM-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000000000000000010000000000000000000000000000000001000000800000000000400000000000000000000000000000000000000000000000000000010000000000000000020000000000100000000000000000000000000010000000000000000000000000000000000080000000000000000000000000040000000800000000000000000000000000100000000000000000000000000000000000004000080080100002000000000000000000000000000000000000000000000000000000000000000000000000000002040000200000000000000000000000000000040000000000400000000000020000001000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADQAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAEDBgAoAAAAAwQIACgAAAADAggAKAAAAAMCBkAoAAAAAwQGQGgA AAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQCgAAAADBAYAYAAA AAEDCwABAAECAAEDAAMEKAIDBSAFBiAGB2gMBwhoDAgJaAwJCmgMCgtoDAsM AAsGaAxCAQAAAAYGCwoJCAcXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:27Z</structure-indexed-at> </compound>