7773 <common-name>4-METHYLOCTANOIC ACID</common-name> <description>4-METHYLOCTANOIC ACID belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the chemical formula C9H18O2 and an average molecular weight of 158.24 g/mol. In industrial applications, the compound is used as a fragrance, as well as a nutrient and flavouring agent. It has been recorded as being found in food, food processing and cookware, specifically in processing meats.</description> <cas>54947-74-9</cas> <pubchem-id>62089</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">2016-05-19T02:16:27Z</created-at> <updated-at type="dateTime">2026-08-25T15:06:09Z</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>CCCCC(C)CCC(O)=O</moldb-smiles> <moldb-formula>C9H18O2</moldb-formula> <moldb-inchi>InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)</moldb-inchi> <moldb-inchikey>LEGGANXCVQPIAI-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>3</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>CHEM006668</chemdb-id> <dsstox-id>DTXSID70866453</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00059356</susdat-id> <iupac>4-methyloctanoic acid</iupac> <moldb-polar-surface-area>37.3</moldb-polar-surface-area> <moldb-refractivity>44.824200000000005</moldb-refractivity> <moldb-polarizability>19.094934189938616</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>5.229045489284084</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>3.12</moldb-alogps-logp> <moldb-alogps-logs>-2.61</moldb-alogps-logs> <moldb-alogps-solubility>3.89e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Fatty Acyls</klass> <subklass>Fatty acids and conjugates</subklass> <paper-count type="integer">52</paper-count> <sync-id>CED0019767</sync-id> <structure-inchikey>LEGGANXCVQPIAI-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000000000000000000000000000000000000000000001002000000000000000000000004000000000000000000000000000000000000000000000000010100000000000020000000000000000000001000100000000020010000000000000000000000000000000000001000000000000000000000000040000000000000000000020000000000000000000000000000000000010000000000800000000000000000000000000000000000000000000000000000000008000000000000000000000000000000000002000000400000000000000000000000000000000000000000010400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>20000206000800000000002000000000000104000000200040000000044000000000800000000001000000000004200084000400000000443000a0000084110000000000000000002000420100000000004000000200000420000009000c2000000000020000000000402000002000801000046004110800000010000200440000044000000800000088000000100400024440000000040800000000000041000000004000000008000024001002c0000000000800000000000000000000000004040000000080000000000000000000000000400000000000080000000000080000000000000000000000000000000010004000000000000050000000</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAALAAAACgAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAADAQYAYAAAAAEDBgBgAAAAAgIGAGAA AAACAgYAKAAAAAMECABoAAAAAwEBCAAoAAAAAwILAAEAAQIAAgMAAwQABAUA BAYABgcABwgACAkgCAooAkIAAAAAFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:02Z</structure-indexed-at> </compound>