6997 <common-name>GUAIACYL ISOBUTYRATE</common-name> <description>GUAIACYL ISOBUTYRATE belongs to the phenol esters, a class of benzenoids within the organic compounds. This compound has the chemical formula C11H14O3 and an average molecular weight of 194.23 g/mol. In industrial applications, it serves as a flavouring agent and a nutrient.</description> <cas>723759-62-4</cas> <pubchem-id>836904</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">2016-05-19T02:07:39Z</created-at> <updated-at type="dateTime">2026-08-18T10:37:51Z</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>COC1=CC=CC=C1OC(=O)C(C)C</moldb-smiles> <moldb-formula>C11H14O3</moldb-formula> <moldb-inchi>InChI=1S/C11H14O3/c1-8(2)11(12)14-10-7-5-4-6-9(10)13-3/h4-8H,1-3H3</moldb-inchi> <moldb-inchikey>YXJFCJJDNPANPU-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>2.4</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>CHEM005892</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00127080</susdat-id> <iupac>(2-methoxyphenyl) 2-methylpropanoate</iupac> <moldb-polar-surface-area>35.53</moldb-polar-surface-area> <moldb-refractivity>52.85500000000002</moldb-refractivity> <moldb-polarizability>20.64414167980622</moldb-polarizability> <moldb-rotatable-bond-count>4</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>-4.900360645883421</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.59</moldb-alogps-logp> <moldb-alogps-logs>-2.74</moldb-alogps-logs> <moldb-alogps-solubility>3.57e-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>CED0028777</sync-id> <structure-inchikey>YXJFCJJDNPANPU-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000000000000000810000000000000000000000000400000001000000800000000000000000000000000000000000000000000000000000000000000000010000000000000000020000000000100000000000000000000000000010000000040000000000000000000000200000000000000000000000000000040000000800000000000000000000000000100000000000000000000000000000000000004000080080000002000000000000000000000000000000080000000000000000000000000000000000000000000000040000200000000000000000000000000000040000000000400000000000020000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAOAAAADgAAAIABBgBgAAAAAQMIACgAAAAD AgZAKAAAAAMEBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMB BkAoAAAAAwQIACgAAAADAgYAKAAAAAMECAAoAAAAAwIGAGAAAAADAQYAYAAA AAEDBgBgAAAAAQMLAAEAAQIgAgNoDAMEaAwEBWgMBQZoDAYHaAwHCCAICSAJ CigCCQsACwwACw0ABwJoDEIBAAAABgIHBgUEAxcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:38Z</structure-indexed-at> </compound>