5691 <common-name>ACETOLEIN</common-name> <description>Acetolein is an organic compound with the formula C25H44O6 and an average molecular weight of 440.62 g/mol. ACETOLEIN belongs to the triradylcglycerols, a subclass of glycerolipids within the organic compounds. This compound is categorized under the superclass of lipids and lipid-like molecules. It has been found in or released from one recorded source: food, food processing & cookware, specifically processing meats.</description> <cas>28060-90-4</cas> <pubchem-id>108335</pubchem-id> <chemical-formula>C25H44O6</chemical-formula> <weight>440.6</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">2016-05-19T01:52:21Z</created-at> <updated-at type="dateTime">2026-08-31T04:46:56Z</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>CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O</moldb-smiles> <moldb-formula>C25H44O6</moldb-formula> <moldb-inchi>InChI=1S/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h11-12,24H,4-10,13-21H2,1-3H3</moldb-inchi> <moldb-inchikey>KXLSJQTXSAYFDL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">440.621</moldb-average-mass> <moldb-mono-mass type="decimal">440.313789137</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>7.4</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>CHEM004586</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00050595</susdat-id> <iupac>2,3-diacetyloxypropyl octadec-9-enoate</iupac> <moldb-polar-surface-area>78.9</moldb-polar-surface-area> <moldb-refractivity>122.72909999999996</moldb-refractivity> <moldb-polarizability>53.412487992395654</moldb-polarizability> <moldb-rotatable-bond-count>23</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-6.539658988546958</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>7.18</moldb-alogps-logp> <moldb-alogps-logs>-6.95</moldb-alogps-logs> <moldb-alogps-solubility>4.92e-05 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Lipids and lipid-like molecules</superklass> <klass>Glycerolipids</klass> <subklass>Triradylcglycerols</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0099220</sync-id> <structure-inchikey>KXLSJQTXSAYFDL-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000400800000000204100010000000000000000000000000000000000002000000000000000000000000004000000000000000000000000000000000000000000000010000000000000020000004000300000000400000000001000020010000000006000000000000000000000000000000000001000000400010000040000000000000000000010000000000000000002000000000001000000000000000000000080000002021000000000088000000000000000000000000000008000000000000000000000000000000000000000000000010000000000000000000000000000000000000010400000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>4000002005120e000900110001002000000000000005200000300040020008044002000000800000000041000080000004600084008c10010000643000a00000c6110400008000000080102000720100000400004001003240000422000009000c300120004002000000000045340004200080500104600411080000021000025044000806e0800808020250882c0008111c0812444014021004080000408000004110000010c00000000840016d25100ac00000080108001000080000400200000000840400002200800000000102900000000002004000094000000800020000004c00000000001000040000022004005000308042800c0000010050000000</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������`�������`�������`�������`�������`�������`�������h��������h��������`�������`�������`�������`�������`�������`�������`�������(�������(�������(�������`�������`�������`�������(�������(�������`�������(�������(�������(�������`�������(������������������������������� �� � ������ � �������������(��� �������������� �����(������ �����(�B��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:03Z</structure-indexed-at> </compound>