Ketcher 07242009332D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   11.7704  -13.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6366  -14.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5025  -13.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3686  -14.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345  -13.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1005  -14.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665  -13.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8325  -14.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044  -14.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0383  -13.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1723  -14.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0383  -12.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063  -13.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402  -14.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402  -15.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062  -15.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1723  -15.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  9  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 11  2  0     0  0
M  END
> <ID>
CHEBI:156236

> <NAME>
octyl benzoate

> <DEFINITION>
A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of octan-1-ol. It is found in the leaves of lemon balm.

> <STAR>
3

> <SYNONYM>
octyl benzoate; n-octyl benzoate; capryl benzoate; benzoic acid, octyl ester; benzoic acid octyl ester; 1-octyl benzoate

> <IUPAC_NAME>
octyl benzoate

> <FORMULA>
C15H22O2

> <MASS>
234.339

> <MONOISOTOPIC_MASS>
234.16198

> <CHARGE>
0

> <SMILES>
C(CCCCCCC)OC(C=1C=CC=CC1)=O

> <INCHI>
InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

> <INCHIKEY>
VECVSKFWRQYTAL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
94-50-8

> <CHEMIDPLUS>
94-50-8

> <NIST_CHEMISTRY_WEBBOOK>
94-50-8

> <PUBMED_CITATION>
15286288; 24418712; 3091705

$$$$