Ketcher 08281515012D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
   -2.8071  -18.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418  -17.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766  -18.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113  -17.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540  -18.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192  -17.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846  -18.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171  -16.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164  -16.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
  5  6  1  0     0  0
  1  2  1  0     0  0
  6  7  1  0     0  0
  3  4  1  0     0  0
  6  8  1  0     0  0
  4  9  2  0     0  0
M  END
> <ID>
CHEBI:31571

> <NAME>
ethyl isovalerate

> <DEFINITION>
The fatty acid ethyl ester of isovaleric acid.

> <STAR>
3

> <SYNONYM>
Ethyl isopentanoate; Ethyl beta-methylbutyrate; Ethyl 3-methylbutyrate

> <IUPAC_NAME>
ethyl 3-methylbutanoate

> <FORMULA>
C7H14O2

> <MASS>
130.185

> <MONOISOTOPIC_MASS>
130.09938

> <CHARGE>
0

> <SMILES>
CCOC(CC(C)C)=O

> <INCHI>
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3

> <INCHIKEY>
PPXUHEORWJQRHJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
108-64-5

> <REAXYS_REGISTRY_NUMBER>
1744677

> <CHEMIDPLUS>
108-64-5

> <KEGG_COMPOUND_ACCESSION>
C12290

> <NIST_CHEMISTRY_WEBBOOK>
108-64-5

> <PUBMED_CITATION>
25641554; 25976996

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