71083 <common-name>Pentyl o-anisate</common-name> <description nil="true"/> <cas>22708-14-1</cas> <pubchem-id>89799</pubchem-id> <chemical-formula>C13H18O3</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">2026-04-03T18:03:23Z</created-at> <updated-at type="dateTime">2026-04-03T18:03:23Z</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>CCCCCOC(=O)C1=CC=CC=C1OC</moldb-smiles> <moldb-formula>C13H18O3</moldb-formula> <moldb-inchi>InChI=1S/C13H18O3/c1-3-4-7-10-16-13(14)11-8-5-6-9-12(11)15-2/h5-6,8-9H,3-4,7,10H2,1-2H3</moldb-inchi> <moldb-inchikey>TYLMQMJLOUNOGK-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">222.284</moldb-average-mass> <moldb-mono-mass type="decimal">222.125594</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>81053</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>CHEM066976</chemdb-id> <dsstox-id>DTXSID90177235</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00027243</susdat-id> <iupac>pentyl 2-methoxybenzoate</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>Benzoic acids and derivatives</subklass> <paper-count type="integer">1</paper-count> <sync-id>CED0066273</sync-id> <structure-inchikey>TYLMQMJLOUNOGK-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000800000000000000050000000000000000000001000400000000002000000000000000000000000000000000000000000000000000000000000000000000000010000000000000020000000000100000000000000000000000020010000000040000000000000000000000000000000000080000000000000000040000000800000000000000000000000000100000000000040000000000000000000000000000000080000002000000009000000000000000000000080000000000000800000000000000000004000000000000002000200000000000000000000000000000040000000010400000000000020000100000000000000</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�B������ �� ����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:20:26Z</structure-indexed-at> </compound>