6992 <common-name>GUAIACOL BUTYRATE</common-name> <description>GUAIACOL BUTYRATE is an organic compound with the formula C11H14O3 and an average molecular weight of 194.23 g/mol. GUAIACOL BUTYRATE belongs to the phenol esters, a class of benzenoids within the organic compounds. In industrial contexts, this substance serves as a nutrient and is utilized as a flavouring agent.</description> <cas>4112-92-9</cas> <pubchem-id>77756</pubchem-id> <chemical-formula>C11H14O3</chemical-formula> <weight>194.23</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">2016-05-19T02:07:36Z</created-at> <updated-at type="dateTime">2026-08-18T10:36:41Z</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>CCCC(=O)OC1=CC=CC=C1OC</moldb-smiles> <moldb-formula>C11H14O3</moldb-formula> <moldb-inchi>InChI=1S/C11H14O3/c1-3-6-11(12)14-10-8-5-4-7-9(10)13-2/h4-5,7-8H,3,6H2,1-2H3</moldb-inchi> <moldb-inchikey>ZPWOACJMDUYOJH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">194.23</moldb-average-mass> <moldb-mono-mass type="decimal">194.094294311</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM005887</chemdb-id> <dsstox-id>DTXSID30863322</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00048865</susdat-id> <iupac>(2-methoxyphenyl) butanoate</iupac> <moldb-polar-surface-area>35.53</moldb-polar-surface-area> <moldb-refractivity>52.88150000000002</moldb-refractivity> <moldb-polarizability>20.90079228556323</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-4.900168273493552</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.47</moldb-alogps-logp> <moldb-alogps-logs>-2.90</moldb-alogps-logs> <moldb-alogps-solubility>2.44e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Phenol esters</klass> <subklass nil="true"/> <paper-count type="integer">45</paper-count> <sync-id>CED0009137</sync-id> <structure-inchikey>ZPWOACJMDUYOJH-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000000000800000000000000000000000000400000000002000000000000000000000000000000000000002000000000000000000000000000000000000000000000000020000000000100000000000000000000000020010000000040000000000000000000000200000000000000000000000002000040000000800000000000000000000000000100000000000000000000000000000000000000040000082000002000000000000000000000000000000080000008000000000000000000000000000000000000000040000200000000000000000000000000000040000000000400000000000020000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADgAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgAoAAAAAwQIACgAAAADAggAKAAAAAMCBkAoAAAAAwQGQGgA AAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQCgAAAADBAgAKAAA AAMCBgBgAAAAAQMLAAEAAQIAAgMAAwQoAgMFIAUGIAYHaAwHCGgMCAloDAkK aAwKC2gMCwwgDA0ACwZoDEIBAAAABgYLCgkIBxcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:38Z</structure-indexed-at> </compound>