Ketcher 08181516122D 1   1.00000     0.00000     0

 11 10  0     0  0            999 V2000
    8.2164   -4.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0824   -4.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483   -4.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8143   -4.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6802   -4.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5462   -4.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123   -4.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2782   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1443   -4.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0103   -4.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2782   -3.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  8 11  2  0     0  0
M  END
> <ID>
CHEBI:87549

> <NAME>
hexyl propanoate

> <DEFINITION>
A propanoate ester of hexan-1-ol.

> <STAR>
3

> <SYNONYM>
hexyl propionate

> <IUPAC_NAME>
hexyl propanoate

> <FORMULA>
C9H18O2

> <MASS>
158.23800

> <MONOISOTOPIC_MASS>
158.13068

> <CHARGE>
0

> <SMILES>
CCCCCCOC(=O)CC

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

> <INCHIKEY>
GOKKOFHHJFGZHW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2445-76-3

> <REAXYS_REGISTRY_NUMBER>
1752269

> <CHEMIDPLUS>
2445-76-3

> <NIST_CHEMISTRY_WEBBOOK>
2445-76-3

> <PUBMED_CITATION>
21892724; 24414891

$$$$