Ketcher 08031511372D 1   1.00000     0.00000     0

 13 12  0     0  0            999 V2000
   12.3353   -6.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   -5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1911   -7.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4658   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964   -6.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270   -8.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8577   -6.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0606   -6.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9299   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7994   -6.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6686   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9299   -8.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  9  3  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  6  1  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 13 10  1  0     0  0
 12 11  1  0     0  0
M  END
> <ID>
CHEBI:87280

> <NAME>
2-methylbutyl 2-acetyloxyacetate

> <DEFINITION>
An acetate ester obtained by the formal condensation of the carboxy group of (acetyloxy)acetic acid with 2-methylbutanol.

> <STAR>
3

> <IUPAC_NAME>
2-methylbutyl (acetyloxy)acetate

> <FORMULA>
C9H16O4

> <MASS>
188.22090

> <MONOISOTOPIC_MASS>
188.10486

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H16O4/c1-4-7(2)5-13-9(11)6-12-8(3)10/h7H,4-6H2,1-3H3

> <INCHIKEY>
OBQRYHNHTBHZOI-UHFFFAOYSA-N

$$$$