169321
  CDK     0910211425

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    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
    3.7935   -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
    4.5080    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
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    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
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
  2 11  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:179546

> <NAME>
Isooctyl acetate

> <STAR>
2

> <IUPAC_NAME>
6-methylheptyl acetate

> <FORMULA>
C10H20O2

> <MASS>
172.268

> <MONOISOTOPIC_MASS>
172.14633

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H20O2/c1-9(2)7-5-4-6-8-12-10(3)11/h9H,4-8H2,1-3H3

> <INCHIKEY>
DICUPLXUNISGAQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
31565-19-2

> <CHEMIDPLUS>
31565-19-2

$$$$