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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:3-methylbutyl octanoate
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Accession:CHEBI:87536 term browser browse the term
Definition:A fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid.
Synonyms:related_synonym: Formula=C13H26O2;   InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3;   InChIKey=XKWSWANXMRXDES-UHFFFAOYSA-N;   SMILES=CCCCCCCC(=O)OCCC(C)C;   isoamyl caprylate;   isoamyl octanoate;   isopentyl octanoate;   octanoic acid isopentyl ester
 xref: CAS:2035-99-6;   HMDB:HMDB0038729;   PMID:25307564;   Reaxys:1767760


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  CHEBI ontology 0
    role 0
      biological role 0
        biochemical role 0
          metabolite 0
            3-methylbutyl octanoate 0
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            organic group 0
                              organic divalent group 0
                                organodiyl group 0
                                  carbonyl group 0
                                    carbonyl compound 0
                                      carboxylic acid 0
                                        monocarboxylic acid 0
                                          fatty acid 0
                                            saturated fatty acid 0
                                              straight-chain saturated fatty acid 0
                                                octanoic acid 0
                                                  3-methylbutyl octanoate 0
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