Ketcher 11031716192D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
    2.8302    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.8661    0.0000 O   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
  7  6  2  0     0  0
  8  5  1  0     0  0
  8  6  1  0     0  0
M  END
> <ID>
CHEBI:89828

> <NAME>
propyl propionate

> <DEFINITION>
A propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid.

> <STAR>
3

> <SYNONYM>
propyl propanoate; Propyl ester of propanoic acid; Propionic acid, propyl ester; Propionic acid n-propyl ester; Propanoic acid, propyl ester; n-Propyl propionate; n-Propyl propanoate; n-Propyl n-propionate

> <IUPAC_NAME>
propyl propanoate

> <FORMULA>
C6H12O2

> <MASS>
116.159

> <MONOISOTOPIC_MASS>
116.08373

> <CHARGE>
0

> <SMILES>
CCCOC(CC)=O

> <INCHI>
InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3

> <INCHIKEY>
MCSINKKTEDDPNK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
106-36-5

> <REAXYS_REGISTRY_NUMBER>
1699993

> <CHEMIDPLUS>
106-36-5

> <NIST_CHEMISTRY_WEBBOOK>
106-36-5

> <WIKIPEDIA_ACCESSION>
Propyl_propanoate

> <PUBMED_CITATION>
15691743; 19555224; 19746921; 21970810; 23870484; 23991713; 25307263; 26375029; 28332665; 28686981; 28904614

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