14489
  CDK     0602212310

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.0790    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 O   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
    4.5080    0.6188    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
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    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
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2  8  2  0  0  0  0 
  3  4  2  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  5  1  0  0  0  0 
  8  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:173486

> <NAME>
Isopentenyl acetate

> <STAR>
2

> <IUPAC_NAME>
3-methylbut-2-enyl acetate

> <FORMULA>
C7H12O2

> <MASS>
128.171

> <MONOISOTOPIC_MASS>
128.08373

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3

> <INCHIKEY>
XXIKYCPRDXIMQM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1191-16-8

> <CHEMIDPLUS>
1191-16-8

$$$$