Ketcher 11031716482D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
    1.6339   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  4  1  0     0  0
  8  6  1  0     0  0
M  END
> <ID>
CHEBI:88764

> <NAME>
ethyl butyrate

> <DEFINITION>
A butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid.

> <STAR>
3

> <SYNONYM>
n-Butyric acid ethyl ester; Ethyl n-butyrate; Ethyl n-butanoate; Ethyl ester of butanoic acid; ethyl butanoate; Ethyl 1-butyrate; Butyric acid ethyl ester; Butanoic acid ethyl ester

> <IUPAC_NAME>
ethyl butanoate

> <FORMULA>
C6H12O2

> <MASS>
116.159

> <MONOISOTOPIC_MASS>
116.08373

> <CHARGE>
0

> <SMILES>
CCCC(=O)OCC

> <INCHI>
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3

> <INCHIKEY>
OBNCKNCVKJNDBV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
105-54-4

> <REAXYS_REGISTRY_NUMBER>
506331

> <CHEMIDPLUS>
105-54-4

> <KNAPSACK_ACCESSION>
C00050446

> <NIST_CHEMISTRY_WEBBOOK>
105-54-4

> <WIKIPEDIA_ACCESSION>
Ethyl_butyrate

> <AGRICOLA_CITATION>
IND20363758; IND21978680; IND44476186; IND500604094; IND601124441

> <PUBMED_CITATION>
15432357; 16131132; 16506838; 19167006; 23305408; 24679778; 24844439; 26471403; 26715051; 27167034; 27440155; 27862955; 27989125; 27999263; 28036078; 28192158; 28285516; 28317768; 28363857; 28476120; 28740317; 28763947; 28784506; 28868973; 28928527; 28992408; 29019010; 727513

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