6508 <common-name>ALPHA,ALPHA-DIMETHYLBENZYL ISOBUTYRATE</common-name> <description>ALPHA,ALPHA-DIMETHYLBENZYL ISOBUTYRATE is an organic compound with the chemical formula C13H18O2 and an average molecular weight of 206.28 g/mol. ALPHA,ALPHA-DIMETHYLBENZYL ISOBUTYRATE belongs to the benzyloxycarbonyls, a subclass of benzene and substituted derivatives within the organic compounds. In an industrial context, this compound is utilized as a nutrient and a flavouring agent.</description> <cas>7774-60-9</cas> <pubchem-id>11830590</pubchem-id> <chemical-formula>C13H18O2</chemical-formula> <weight>206.28</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">2016-05-19T02:01:47Z</created-at> <updated-at type="dateTime">2026-08-19T01:29:59Z</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)OC(C)(C)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C13H18O2</moldb-formula> <moldb-inchi>InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3</moldb-inchi> <moldb-inchikey>LQOHUFIIIKBPQC-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">206.2808</moldb-average-mass> <moldb-mono-mass type="decimal">206.13067982</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>10005237</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>CHEM005403</chemdb-id> <dsstox-id>DTXSID1064798</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00022780</susdat-id> <iupac>2-phenylpropan-2-yl 2-methylpropanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>60.28380000000001</moldb-refractivity> <moldb-polarizability>23.358831707421004</moldb-polarizability> <moldb-rotatable-bond-count>4</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>-7.093948196620137</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>4.06</moldb-alogps-logp> <moldb-alogps-logs>-3.81</moldb-alogps-logs> <moldb-alogps-solubility>3.17e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzyloxycarbonyls</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0122351</sync-id> <structure-inchikey>LQOHUFIIIKBPQC-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000000002000800010000000000000000000014000000100001000000000000000000000000004800000000000000000000000000000000000000000000010000000000000000020000000000100000000000000000000000000010000000000000000000000000000000000000000000000000000000000000041000000800000000000000000000000000100000000000000000000000000000000000004000000080000000040000000000000000000000000000000000000000000000000000000000000000000000000000000100200000000000000000000000000000040000000000400000000000000000000000040000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAPAAAADwAAAIABBgBgAAAAAQMGAGAAAAAD AQYAYAAAAAEDBgAoAAAAAwQIACgAAAADAggAKAAAAAMCBgAgAAAABAYAYAAA AAEDBgBgAAAAAQMGQCgAAAADBAZAaAAAAAMDAQZAaAAAAAMDAQZAaAAAAAMD AQZAaAAAAAMDAQZAaAAAAAMDAQsAAQABAgABAwADBCgCAwUgBQYABgcABggA BgkACQpoDAoLaAwLDGgMDA1oDA0OaAwOCWgMQgEAAAAGCQ4NDAsKFwQAAAAA AAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:22Z</structure-indexed-at> </compound>