8159
  CDK     1106201723

 11 10  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
    5.9370    0.6188    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
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    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
    8.0804    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
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2 10  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  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:165651

> <NAME>
Heptyl acetate

> <STAR>
2

> <IUPAC_NAME>
heptyl acetate

> <FORMULA>
C9H18O2

> <MASS>
158.241

> <MONOISOTOPIC_MASS>
158.13068

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3

> <INCHIKEY>
ZCZSIDMEHXZRLG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
112-06-1

> <CHEMIDPLUS>
112-06-1

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07010186

$$$$