12340 <common-name>Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol</common-name> <description nil="true"/> <cas>25265-77-4</cas> <pubchem-id>6490</pubchem-id> <chemical-formula>C12H24O3</chemical-formula> <weight>216.32</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">2016-05-19T03:35:04Z</created-at> <updated-at type="dateTime">2026-08-18T20:58:29Z</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>CC(C)C(O)C(C)(C)COC(=O)C(C)C</moldb-smiles> <moldb-formula>C12H24O3</moldb-formula> <moldb-inchi>InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3</moldb-inchi> <moldb-inchikey>DAFHKNAQFPVRKR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">216.321</moldb-average-mass> <moldb-mono-mass type="decimal">216.172544633</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>6245</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>CHEM011235</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00000107</stoff-ident-id> <susdat-id>NS00008484</susdat-id> <iupac>(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate</iupac> <moldb-polar-surface-area>46.53</moldb-polar-surface-area> <moldb-refractivity>59.945600000000006</moldb-refractivity> <moldb-polarizability>25.35608968255355</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>14.450829041499045</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.0390073772483186</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.43</moldb-alogps-logp> <moldb-alogps-logs>-2.26</moldb-alogps-logs> <moldb-alogps-solubility>1.20e+00 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">0</paper-count> <sync-id>CED0095909</sync-id> <structure-inchikey>DAFHKNAQFPVRKR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000002000000010000000000000000000100000000000001000000000000000000000000000800000000000000000000001000000000000000000000012040000000000000020000000000100000000000000000000000000010001000000000000000000000000000000000000002000000000000000000040001000000004000000000000000000000000000000000000000000000000000000000004000000000000000000000000080000000000000000000000000000000000000000000000000000000000000000000000000000000400000000000000000000000000000000000c00000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������`�������`�������`������� ������`�������`�������`�������(�������(�������(�������`�������`�������`������������������������������� � �(� ��� ����B��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:04:46Z</structure-indexed-at> </compound>