Marvin  09100814342D          

  8  7  0  0  0  0            999 V2000
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  7  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  5  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <ID>
CHEBI:50569

> <NAME>
isobutyl acetate

> <DEFINITION>
The acetate ester of isobutanol.

> <STAR>
3

> <SYNONYM>
Isobutylazetat; Isobutylacetat; isobutyl ethanoate; i-butyl acetate; Essigsaeureisobutylester; beta-methylpropyl ethanoate; acetic acid, isobutyl ester; acetic acid, 2-methylpropyl ester; acetate d'isobutyle; 2-methylpropyl ethanoate; 2-methyl-1-propyl acetate

> <IUPAC_NAME>
isobutyl acetate; 2-methylpropyl acetate

> <FORMULA>
C6H12O2

> <MASS>
116.15828

> <MONOISOTOPIC_MASS>
116.08373

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

> <INCHIKEY>
GJRQTCIYDGXPES-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1741909

> <CAS_REGISTRY_NUMBER>
110-19-0

> <GMELIN_REGISTRY_NUMBER>
101394

> <REAXYS_REGISTRY_NUMBER>
1741909

> <CHEMIDPLUS>
110-19-0

> <NIST_CHEMISTRY_WEBBOOK>
110-19-0

> <WIKIPEDIA_ACCESSION>
Isobutyl_acetate

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