Ketcher 08101513532D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
    6.9798   -8.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459   -8.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120   -8.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5779   -8.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4439   -8.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3100   -8.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -8.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759   -8.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -7.4250    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
  7  1  1  0     0  0
  8  6  1  0     0  0
  1  9  2  0     0  0
M  END
> <ID>
CHEBI:87434

> <NAME>
2-octanone

> <DEFINITION>
A methyl ketone that is octane substituted by an oxo group at position 2.

> <STAR>
3

> <SYNONYM>
n-hexyl methyl ketone; 2-octanone

> <IUPAC_NAME>
octan-2-one

> <FORMULA>
C8H16O

> <MASS>
128.21200

> <MONOISOTOPIC_MASS>
128.12012

> <CHARGE>
0

> <SMILES>
CCCCCCC(C)=O

> <INCHI>
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

> <INCHIKEY>
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
111-13-7

> <REAXYS_REGISTRY_NUMBER>
635843

> <CHEMIDPLUS>
111-13-7

> <NIST_CHEMISTRY_WEBBOOK>
111-13-7

> <PUBMED_CITATION>
25808206

$$$$