Ketcher 08101513422D 1   1.00000     0.00000     0

 11 10  0     0  0            999 V2000
    5.7063   -4.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063   -5.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -6.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -4.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -5.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -3.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -4.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753   -6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2999   -4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  1  7  1  0     0  0
  7  8  2  0     0  0
  7  9  1  0     0  0
  2 10  1  0     0  0
  9 11  1  0     0  0
M  END
> <ID>
CHEBI:87432

> <NAME>
methyl octanoate

> <DEFINITION>
A fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol.

> <STAR>
3

> <SYNONYM>
octanoic acid methyl ester; methyl caprylate; caprylic acid methyl ester

> <IUPAC_NAME>
methyl octanoate

> <FORMULA>
C9H18O2

> <MASS>
158.23800

> <MONOISOTOPIC_MASS>
158.13068

> <CHARGE>
0

> <SMILES>
CCCCCCCC(=O)OC

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

> <INCHIKEY>
JGHZJRVDZXSNKQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
111-11-5

> <REAXYS_REGISTRY_NUMBER>
1752270

> <CHEMIDPLUS>
111-11-5

> <NIST_CHEMISTRY_WEBBOOK>
111-11-5

$$$$