Ketcher 07171511012D 1   1.00000     0.00000     0

 15 14  0     0  0            999 V2000
   13.8955   -9.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0295   -9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8955   -8.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1635   -9.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2974   -9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4314   -9.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654   -9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6993   -9.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333   -9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9673   -9.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   -9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7616   -9.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3596   -9.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4936   -9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6276   -9.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  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
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  1 12  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 12  1  0     0  0
M  END
> <ID>
CHEBI:86973

> <NAME>
propyl decanoate

> <DEFINITION>
A decanoate ester obtained by the formal condensation of carboxy group of decanoic acid with propanol.

> <STAR>
3

> <SYNONYM>
Propyl caprate; n-Propyl decanoate; decanoic acid propyl ester

> <IUPAC_NAME>
propyl decanoate

> <FORMULA>
C13H26O2

> <MASS>
214.34430

> <MONOISOTOPIC_MASS>
214.19328

> <CHARGE>
0

> <SMILES>
CCCCCCCCCC(=O)OCCC

> <INCHI>
InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3

> <INCHIKEY>
OVFMRFMJVFDSAA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
30673-60-0

> <REAXYS_REGISTRY_NUMBER>
1767768

> <CHEMIDPLUS>
30673-60-0

> <NIST_CHEMISTRY_WEBBOOK>
30673-60-0

> <YMDB_ACCESSION>
YMDB01364

> <PUBMED_CITATION>
2687322

$$$$