7000 <common-name>GUAIOL ACETATE</common-name> <description>GUAIOL ACETATE is an organic compound with the formula C28H30N2O2 and an average molecular weight of 426.56 g/mol. GUAIOL ACETATE belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, the compound is used as a fragrance as well as a flavouring and nutrient.</description> <cas>134-28-1</cas> <pubchem-id>72054</pubchem-id> <chemical-formula>C28H30N2O2</chemical-formula> <weight nil="true"/> <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">2016-05-19T02:07:40Z</created-at> <updated-at type="dateTime">2026-04-05T17:35:16Z</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>NC(=O)C(C1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C28H30N2O2</moldb-formula> <moldb-inchi>InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)</moldb-inchi> <moldb-inchikey>HXGBXQDTNZMWGS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">426.56</moldb-average-mass> <moldb-mono-mass type="decimal">426.230728214</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM005895</chemdb-id> <dsstox-id>DTXSID7051684</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00079342</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>55.56</moldb-polar-surface-area> <moldb-refractivity>128.3747</moldb-refractivity> <moldb-polarizability>48.84731143377275</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>16.212146603505996</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>10.108034786798411</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>4.35</moldb-alogps-logp> <moldb-alogps-logs>-6.16</moldb-alogps-logs> <moldb-alogps-solubility>2.98e-04 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Diphenylmethanes</subklass> <paper-count type="integer">13</paper-count> <sync-id>CED0010401</sync-id> <structure-inchikey>HXGBXQDTNZMWGS-UHFFFAOYSA-N</structure-inchikey> 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