Ketcher 09011514452D 1   1.00000     0.00000     0

  6  5  0     0  0            999 V2000
   13.8751   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7396   -8.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0062   -8.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6039   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1417   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8762   -7.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  1  6  2  0     0  0
M  END
> <ID>
CHEBI:87755

> <NAME>
pentan-3-one

> <DEFINITION>
A pentanone that is pentane carrying an oxo group at position 3. It has been isolated from  Triatoma brasiliensis and Triatoma infestans.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:67886

> <SYNONYM>
pentan-3-one; Ethyl propionyl; diethyl ketone

> <IUPAC_NAME>
pentan-3-one

> <FORMULA>
C5H10O

> <MASS>
86.132

> <MONOISOTOPIC_MASS>
86.07316

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

> <INCHIKEY>
FDPIMTJIUBPUKL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
96-22-0

> <REAXYS_REGISTRY_NUMBER>
635749

> <CHEMIDPLUS>
96-22-0

> <NIST_CHEMISTRY_WEBBOOK>
96-22-0

> <WIKIPEDIA_ACCESSION>
3-Pentanone

> <PUBMED_CITATION>
21486009

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