5760 <common-name>ALLYL HEPTANOATE</common-name> <description>Allyl heptanoate is an organic compound with the formula C10H18O2 and an average molecular weight of 170.25 g/mol. ALLYL HEPTANOATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. In industrial applications, the compound is utilized as a fragrance, as well as a flavouring and nutrient. This substance is present in polyethylene terephthalate and is found in or released from 14 recorded sources. Within food, food processing, and cookware, it is associated with food contact materials, food preservation, fermentation processes for beer, and the preparation of wine or sparkling wine. In the category of household cleaning and consumer products, it occurs in soap detergents, bleaching agents, tobacco smoke filters, and perfumes within detergents and soaps. It is also identified in drinking water and water supply. Furthermore, it is found in building and construction materials, such as tents, canopies, and ladders, and in electrical and electronic equipment, including discharge lamps, fixed capacitors and their manufacture, and conductors or conductive bodies characterized by the conductive materials. Recorded exposure routes for allyl heptanoate include oral, inhalation, and touch.</description> <cas>142-19-8</cas> <pubchem-id>8878</pubchem-id> <chemical-formula>C10H18O2</chemical-formula> <weight>170.25</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">2016-05-19T01:53:20Z</created-at> <updated-at type="dateTime">2026-08-18T02:35:08Z</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>CCCCCCC(=O)OCC=C</moldb-smiles> <moldb-formula>C10H18O2</moldb-formula> <moldb-inchi>InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3</moldb-inchi> <moldb-inchikey>SJWKGDGUQTWDRV-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">170.2487</moldb-average-mass> <moldb-mono-mass type="decimal">170.13067982</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>8540</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>CHEM004655</chemdb-id> <dsstox-id>DTXSID3044754</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00005496</susdat-id> <iupac>prop-2-enyl heptanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>49.60640000000001</moldb-refractivity> <moldb-polarizability>20.683299762404292</moldb-polarizability> <moldb-rotatable-bond-count>8</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>-7.043324097998265</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.57</moldb-alogps-logp> <moldb-alogps-logs>-3.35</moldb-alogps-logs> <moldb-alogps-solubility>7.63e-02 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">13</paper-count> <sync-id>CED0012998</sync-id> <structure-inchikey>SJWKGDGUQTWDRV-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000000010000000000000000000000000000000000002000000000000000000000000000000000000000000000004000000000000000000000000010000000000000020000004000300000000000000000000000020010000000000000000000000000000001008000000000000000000000000000040000000000000000000010000000000000000000000000000001000000000000000000000000200002001000000000008000000000000000000000000000008000000000000000000040000000000000000000000000000000000000000000000000000000000000000010400000000100000200000000000000000</structure-fingerprint> <structure-pattern-fingerprint>2000020e0008000000000020000000000000040000000000400000000440000000008000000000010000000000042000800004000000004430002000008411000000000000008000200042010000000000400000020000042000000900083000000000020000000000402000002000001000046000110800000010000200440000044000000800000088080000100400024440000000040800000080000041000000000000000008000004000002c00000000008000000000000000000000000040400000000800000000000000000000000004000000000000800000000000c0000000000000004000000200000000010004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAMAAAACwAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgAoAAAAAwQIACgA AAADAggAKAAAAAMCBgBgAAAAAgIGAGgAAAADAwEGAGgAAAADAgILAAEAAQIA AgMAAwQABAUABQYABgcoAgYIIAgJAAkKAAoLCAJCAAAAABcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:05Z</structure-indexed-at> </compound>