Ketcher 08041514182D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   10.3651   -5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2311   -6.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972   -5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631   -6.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6951   -6.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8291   -5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8291   -4.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5611   -5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4272   -6.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2933   -5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0254   -4.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0254   -5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1593   -4.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1593   -6.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2933   -4.6787    0.0000 C   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
  6  4  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  5  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 12 11  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 10 14  1  0     0  0
 10 15  2  0     0  0
M  END
> <ID>
CHEBI:87323

> <NAME>
2-phenylethyl pentanoate

> <DEFINITION>
A fatty acid ester obtained by the formal condensation of 2-phenylethanol with  valeric acid.

> <STAR>
3

> <SYNONYM>
valeric acid phenethyl ester; 2-phenethyl valerate

> <IUPAC_NAME>
2-phenylethyl pentanoate

> <FORMULA>
C13H18O2

> <MASS>
206.28080

> <MONOISOTOPIC_MASS>
206.13068

> <CHARGE>
0

> <SMILES>
CCCCC(=O)OCCc1ccccc1

> <INCHI>
InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

> <INCHIKEY>
PDGPIBIURNPBSE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
7460-74-4

> <REAXYS_REGISTRY_NUMBER>
3275613

> <CHEMIDPLUS>
7460-74-4

$$$$