Marvin  09100814542D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  1  7  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <ID>
CHEBI:31328

> <NAME>
butyl acetate

> <DEFINITION>
The acetate ester of butanol.

> <STAR>
3

> <SYNONYM>
n-butyl ethanoate; n-butyl acetate; Essigsaeurebutylester; Essigsaeure-n-butylester; CH3COO(CH2)3CH3; Butylazetat; Butylacetat; butyl ethanoate; butyl ester of acetic acid; Butyl acetate; butyl acetate; acetic acid, butyl ester; acetic acid n-butyl ester; acetate de butyle; 1-butyl acetate; 1-acetoxybutane

> <IUPAC_NAME>
butyl acetate

> <FORMULA>
C6H12O2

> <MASS>
116.15828

> <MONOISOTOPIC_MASS>
116.08373

> <CHARGE>
0

> <SMILES>
CCCCOC(C)=O

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

> <INCHIKEY>
DKPFZGUDAPQIHT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1741921

> <CAS_REGISTRY_NUMBER>
123-86-4

> <GMELIN_REGISTRY_NUMBER>
240398

> <CHEMIDPLUS>
123-86-4

> <KEGG_COMPOUND_ACCESSION>
C12304

> <NIST_CHEMISTRY_WEBBOOK>
123-86-4

> <PDBECHEM_ACCESSION>
8JZ

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