7802 <common-name>ALPHA-METHYLPHENETHYL BUTYRATE</common-name> <description>ALPHA-METHYLPHENETHYL BUTYRATE belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C13H18O2 and an average molecular weight of 206.28 g/mol. In industrial applications, it serves as a nutrient and a flavouring agent.</description> <cas>68922-11-2</cas> <pubchem-id>19857768</pubchem-id> <chemical-formula>C13H18O2</chemical-formula> <weight>206.28</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">2016-05-19T02:16:45Z</created-at> <updated-at type="dateTime">2026-08-19T01:31:01Z</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>CCCC(=O)OC(C)CC1=CC=CC=C1</moldb-smiles> <moldb-formula>C13H18O2</moldb-formula> <moldb-inchi>InChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3</moldb-inchi> <moldb-inchikey>ANJRGSHRMWLHFZ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">206.2808</moldb-average-mass> <moldb-mono-mass type="decimal">206.13067982</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.4</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>CHEM006697</chemdb-id> <dsstox-id>DTXSID20867758</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00061892</susdat-id> <iupac>1-phenylpropan-2-yl butanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>60.42710000000002</moldb-refractivity> <moldb-polarizability>23.804844439922707</moldb-polarizability> <moldb-rotatable-bond-count>6</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>-7.041502665275157</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>3.70</moldb-alogps-logp> <moldb-alogps-logs>-3.86</moldb-alogps-logs> <moldb-alogps-solubility>2.86e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Phenylpropanes</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0063552</sync-id> <structure-inchikey>ANJRGSHRMWLHFZ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>400000000000000004018000000000000000000000000000000000000000000000000010020000000000000000000000040000000000000020000000000000000000000000000000000000000000000000200000000001000000000000000000000000200100000000000040000000000000000000000000000000000000000000000000c0200000800000000000000000000000000100000000000000000000000000000000000000040000082000000000000040000000000000000000000000000008000000000000000000000000000000000000000000000220000000000000000000000000000040000040000400000000000000000000000000800000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAPAAAADwAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgAoAAAAAwQIACgAAAADAggAKAAAAAMCBgBgAAAAAwEGAGAA AAABAwYAYAAAAAICBkAoAAAAAwQGQGgAAAADAwEGQGgAAAADAwEGQGgAAAAD AwEGQGgAAAADAwEGQGgAAAADAwELAAEAAQIAAgMAAwQoAgMFIAUGAAYHAAYI AAgJAAkKaAwKC2gMCwxoDAwNaAwNDmgMDgloDEIBAAAABgkODQwLChcEAAAA AAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:03:02Z</structure-indexed-at> </compound>