8204 <common-name>2-PENTYL BUTYRATE</common-name> <description>2-PENTYL BUTYRATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C9H18O2 and an average molecular weight of 158.24 g/mol. In industrial applications, the compound is utilized as a nutrient and a flavouring.</description> <cas>60415-61-4</cas> <pubchem-id>43263</pubchem-id> <chemical-formula>C9H18O2</chemical-formula> <weight>158.24</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">2016-05-19T02:21:25Z</created-at> <updated-at type="dateTime">2026-08-25T15:07:53Z</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>CCCC(C)OC(=O)CCC</moldb-smiles> <moldb-formula>C9H18O2</moldb-formula> <moldb-inchi>InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3</moldb-inchi> <moldb-inchikey>DJOCFLQKCMWABC-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">158.238</moldb-average-mass> <moldb-mono-mass type="decimal">158.13067982</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.6</logp> <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>CHEM007099</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00121017</susdat-id> <iupac>pentan-2-yl butanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>44.9331</moldb-refractivity> <moldb-polarizability>19.062792657022356</moldb-polarizability> <moldb-rotatable-bond-count>6</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>-7.04078082793126</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.41</moldb-alogps-logp> <moldb-alogps-logs>-2.43</moldb-alogps-logs> <moldb-alogps-solubility>5.89e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acid esters</subklass> <paper-count type="integer">7</paper-count> <sync-id>CED0013587</sync-id> <structure-inchikey>DJOCFLQKCMWABC-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>400000000000000004008000000000000000000000000000000000000000000000000010020000000000000000000000000000000000000020000000000000000000000000000000000000000000000000200000000001000000000010000000000000200100000000000000000000000000000000000000000000000000000000000000c0000000000000000000000000000000000000000000000000000000000000000000000000040000002000000000000040000000000000000000000000000008000000000000000800000000000000000000000000000000000000000000000084000000000000000000000400000000000000000000000000800000</structure-fingerprint> <structure-pattern-fingerprint>2000020e000800000000002000000000000004000000200040000000044000000000800000000001000000000004200080000c00010000443000a0000084110000000000000000002000420100000000004000000200000420000009000c2000000000020000000000402000002000801000046004110800000010000240440000044000000800000088000000100400024440000000040800000080000041000000004000000008000025001002c0000100000800000000000000000000000004040000000080000001000000000000000000400000000000080000000000080000000000000000000000000400000010004000000000010050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAALAAAACgAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAwEGAGAAAAABAwgAKAAAAAMCBgAoAAAAAwQIACgA AAADAgYAYAAAAAICBgBgAAAAAgIGAGAAAAABAwsAAQABAgACAwADBAADBQAF BiAGBygCBggACAkACQoAQgAAAAAXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:12Z</structure-indexed-at> </compound>