100675 <common-name>1-Phenylethyl 2-acetylacetoacetate</common-name> <description>1-Phenylethyl 2-acetylacetoacetate belongs to the benzyloxycarbonyls, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C14H16O4 and an average molecular weight of 248.28 g/mol.</description> <cas>85153-66-8</cas> <pubchem-id>3020451</pubchem-id> <chemical-formula>C14H16O4</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">2026-04-05T08:00:18Z</created-at> <updated-at type="dateTime">2026-04-05T08:00:18Z</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(OC(=O)C(C(C)=O)C(C)=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C14H16O4</moldb-formula> <moldb-inchi>InChI=1/C14H16O4/c1-9(15)13(10(2)16)14(17)18-11(3)12-7-5-4-6-8-12/h4-8,11,13H,1-3H3</moldb-inchi> <moldb-inchikey>ZXBGGHFUQBYYGQ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">248.278</moldb-average-mass> <moldb-mono-mass type="decimal">248.104859</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>CHEM096568</chemdb-id> <dsstox-id>DTXSID701005591</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00063781</susdat-id> <iupac nil="true"/> <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>Benzyloxycarbonyls</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0103241</sync-id> <structure-inchikey>ZXBGGHFUQBYYGQ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000400000000000004000010000000000000000000000000080000001000000000000000000000000004001000000000000000000000000000000000000002000000000000000000000020000000000100004000000000000002000000010000000000000000008000000000000000000000000000000000400000000040000000800000000000000000000000000100000000000002000000000000000000000000000400080000000000000000000000000000000000000000000000000400000000000000000000000000000000000000000200000000000002000000000000000040000000000400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������(�������(�������(�������`�������(�������`�������(�������(�������`�������(������@(������@h�������@h�������@h�������@h�������@h��������������� ��(��������������� � � ������� h� �h���h���h���h���h�B���������� ����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:39:25Z</structure-indexed-at> </compound>