7353
  CDK     0910211425

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  2  7  2  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:179935

> <NAME>
butylisobutyrate

> <STAR>
2

> <IUPAC_NAME>
butyl 2-methylpropanoate

> <FORMULA>
C8H16O2

> <MASS>
144.214

> <MONOISOTOPIC_MASS>
144.11503

> <CHARGE>
0

> <SMILES>
O(CCCC)C(=O)C(C)C

> <INCHI>
InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3

> <INCHIKEY>
JSLCOZYBKYHZNL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
97-87-0

> <CHEMIDPLUS>
97-87-0

$$$$