<?xml version="1.0" encoding="UTF-8"?>
<compound>
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  <title nil="true"/>
  <common-name>Butanoic acid, 3-methyl-, 2-phenoxyethyl ester</common-name>
  <description nil="true"/>
  <cas>58214-96-3</cas>
  <pubchem-id>93988</pubchem-id>
  <chemical-formula>C13H18O3</chemical-formula>
  <weight>222.28</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">2026-04-04T06:00:55Z</created-at>
  <updated-at type="dateTime">2026-08-19T01:31:40Z</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)CC(=O)OCCOC1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C13H18O3</moldb-formula>
  <moldb-inchi>InChI=1S/C13H18O3/c1-11(2)10-13(14)16-9-8-15-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3</moldb-inchi>
  <moldb-inchikey>YZUZZKHORGLGEC-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>3</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>84826</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>CHEM072117</chemdb-id>
  <dsstox-id>DTXSID2069236</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00033884</susdat-id>
  <iupac>2-phenoxyethyl 3-methylbutanoate</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>Phenol ethers</klass>
  <subklass nil="true"/>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0162258</sync-id>
  <structure-inchikey>YZUZZKHORGLGEC-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40040000080000000000800002001000000010000000000000000000000000000000001000000000200000000000000004000000000000000000000000000000000000000000200000000000000000000020000008000100000000000000000000000000010000000000000000000000000000000000000000000000000000000020000040000000800000000000000000000000000100000000001000000000002000000000000000000000082000000000000000080000000000000000000000000000000000000000000000000000000000000000010000000200000000000000000000000100000040000000000400000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>2001220e0008000000010020000000000001052000002000400200000440020000008000000000010000800000042000a4008c30010000443000a00000c4110000020002000080102000620100000001004000003240000420000009000c2004040040820000000000443000012000801000046004110800000011000200440008044000080800020088080008111c00024440140200040800000080000041000010004000000008400134211002c0000008410840000000000040021000000004040000000180000000000280000000000200400000000000080000000000080000000000000000020000200000100010804000020000000050000000</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`�������`�������`�������`�������(�������(�������(�������`�������`�������(������@(������@h�������@h�������@h�������@h�������@h���������������������(��� �������	�	
 
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  <structure-indexed-at type="dateTime">2026-09-19T04:24:18Z</structure-indexed-at>
</compound>
