7113 <common-name>HEXYL ISOBUTYRATE</common-name> <description>Hexyl isobutyrate is an organic compound with the chemical formula $\text{C}_{10}\text{H}_{20}\text{O}_{2}$ and an average molecular weight of 172.26 g/mol. HEXYL ISOBUTYRATE belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this compound is utilized as a fragrance as well as a flavouring and nutrient. It has been identified in four recorded sources, including household cleaning and consumer products such as soap detergents and bleaching agents. Additionally, it is found in food, food processing and cookware, specifically in food contact materials and the preparation of wine or sparkling wine. Human exposure to hexyl isobutyrate may occur through inhalation, oral ingestion, or touch.</description> <cas>2349-07-7</cas> <pubchem-id>16872</pubchem-id> <chemical-formula>C10H20O2</chemical-formula> <weight>172.26</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">2016-05-19T02:09:02Z</created-at> <updated-at type="dateTime">2026-08-18T03:01:57Z</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>CCCCCCOC(=O)C(C)C</moldb-smiles> <moldb-formula>C10H20O2</moldb-formula> <moldb-inchi>InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3</moldb-inchi> <moldb-inchikey>CYHBDKTZDLSRMY-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">172.2646</moldb-average-mass> <moldb-mono-mass type="decimal">172.146329884</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>15988</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>CHEM006008</chemdb-id> <dsstox-id>DTXSID2047519</dsstox-id> <toxcast-id>47519</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00012611</susdat-id> <iupac>hexyl 2-methylpropanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>49.68980000000001</moldb-refractivity> <moldb-polarizability>21.55662148173665</moldb-polarizability> <moldb-rotatable-bond-count>7</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>-7.0655052848000475</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.90</moldb-alogps-logp> <moldb-alogps-logs>-3.11</moldb-alogps-logs> <moldb-alogps-solubility>1.33e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Carboxylic acid derivatives</subklass> <paper-count type="integer">10</paper-count> <sync-id>CED0009695</sync-id> <structure-inchikey>CYHBDKTZDLSRMY-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40040000000000000000800000000000000010000000000000000000000000000000001002000000000000000000000000000000000000000000000000000000000000000000000012010000000000000020000000000100000000000000000000000020010000000000000000000000000000000000000000000000000000000000000040000000000000000000010000000000000000000000000040000000000000000400000004000000000000000000000008000000000000000000000000000000000000000000000000000000000000000000000002000000000000000000000000000000000000000000010400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>2000020e000800000000002000000000000004000000200040000000044000000000800000000001000080000004200084000c00010000443000a0000084110000000000000080002000620100000000004000000200000420000009000c2000000000020000000000402000002000801000046004110800000010000200440000044000000800000088080000100400024440000000040800000080000041000000004000000008000024201002c0000000000800000000000000020000010004040000000080000000000000000400000000400000000000080000000000080000000000000000000000200000000010004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAMAAAACwAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICCAAoAAAAAwIGACgA AAADBAgAKAAAAAMCBgBgAAAAAwEGAGAAAAABAwYAYAAAAAEDCwABAAECAAID AAMEAAQFAAUGAAYHIAcIKAIHCQAJCgAJCwBCAAAAABcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:43Z</structure-indexed-at> </compound>