Ketcher 11061714242D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
    7.0634   -5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9145   -6.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156   -5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6667   -6.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5178   -5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4190   -6.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2701   -5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1211   -6.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156   -4.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  3  9  2  0     0  0
M  END
> <ID>
CHEBI:80946

> <NAME>
3-octanone

> <DEFINITION>
A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group.

> <STAR>
3

> <SYNONYM>
octan-3-one; n-Amyl ethyl ketone; Ethyl pentyl ketone; Ethyl n-pentyl ketone; Ethyl n-amyl ketone; Ethyl amyl ketone; EAK; Amyl ethyl ketone; 3-Oxooctane

> <IUPAC_NAME>
octan-3-one

> <FORMULA>
C8H16O

> <MASS>
128.212

> <MONOISOTOPIC_MASS>
128.12012

> <CHARGE>
0

> <SMILES>
CCC(CCCCC)=O

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

> <INCHIKEY>
RHLVCLIPMVJYKS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
106-68-3

> <REAXYS_REGISTRY_NUMBER>
1700021

> <CHEMIDPLUS>
106-68-3

> <KEGG_COMPOUND_ACCESSION>
C17145

> <KNAPSACK_ACCESSION>
C00034765

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA12000055

> <NIST_CHEMISTRY_WEBBOOK>
106-68-3

> <WIKIPEDIA_ACCESSION>
3-Octanone

> <AGRICOLA_CITATION>
IND20372171; IND44562988; IND92053572

> <PUBMED_CITATION>
1139896; 13633437; 21970810; 24421258; 24634568; 25103776; 25174554; 25524148; 25767084; 26017013; 26372442; 26563202; 26567951; 26593566; 27593501; 27748984; 27829300; 28074245; 28232862; 28490051; 28717894; 28901104; 31238146; 36652525; 77899

$$$$