111698 <common-name>Aluminium 4-(1,1-dimethylethyl)benzoate</common-name> <description>Aluminium 4-(1,1-dimethylethyl)benzoate belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the chemical formula C33H39AlO6. With an average molecular weight of 558.60 g/mol, Aluminium 4-(1,1-dimethylethyl)benzoate is a heavy molecule.</description> <cas>4067-14-5</cas> <pubchem-id>77682</pubchem-id> <chemical-formula>C33H39AlO6</chemical-formula> <weight>558.6</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">2026-04-05T19:47:32Z</created-at> <updated-at type="dateTime">2026-04-17T17:03:54Z</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)C1=CC=C(C=C1)C(=O)[O-].CC(C)(C)C1=CC=C(C=C1)C(=O)[O-].CC(C)(C)C1=CC=C(C=C1)C(=O)[O-].[Al+3]</moldb-smiles> <moldb-formula>C33H39AlO6</moldb-formula> <moldb-inchi>InChI=1/3C11H14O2.Al/c3*1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h3*4-7H,1-3H3,(H,12,13);/q;;;+3/p-3</moldb-inchi> <moldb-inchikey>ZGNIGAHODXRWIT-UHFFFAOYSA-K</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">558.2562026</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>CHEM107591</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00083620</susdat-id> <iupac>aluminum tris(4-tert-butylbenzoate)</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Phenylpropanes</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0110314</sync-id> <structure-inchikey>ZGNIGAHODXRWIT-UHFFFAOYSA-K</structure-inchikey> <structure-fingerprint>400000000000000100002000000000000000000000000000000000000000000000000000000000000000000000800000000000000000000000000000000000000000000000000000000000000020000000000000001000000000000000000000010000000000000000000000000000000000000000000000000000000000000040000000000000000080000000000010000000000020000000000000000000000000001000000000084000000040000000000000000000000000000000000800800000000000000000000000400000004000000000000200000000000000000000000000000040000000000400000000000000000000000000000000</structure-fingerprint> 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