16872
  CDK     0910211425

 12 11  0  0  0  0  0  0  0  0999 V2000
    5.9370    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 O   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
    3.0790    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
    2.3645   -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
    7.3659    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
    6.6515   -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
    7.3659    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:179553

> <NAME>
Hexyl 2-methylpropanoate

> <STAR>
2

> <IUPAC_NAME>
hexyl 2-methylpropanoate

> <FORMULA>
C10H20O2

> <MASS>
172.268

> <MONOISOTOPIC_MASS>
172.14633

> <CHARGE>
0

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

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

> <INCHIKEY>
CYHBDKTZDLSRMY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2349-07-7

> <CHEMIDPLUS>
2349-07-7

$$$$