Marvin  06190617142D          
                
 16 17  0  0  0  0            999 V2000
   -2.8132    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1  2  2  0  0  0  0
  7 16  2  0  0  0  0
M  END
> <ID>
CHEBI:41237

> <NAME>
benzyl benzoate

> <DEFINITION>
A benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41230; CHEBI:31267

> <SYNONYM>
phenylmethyl benzoate; benzyl benzoate; benzoic acid, phenylmethyl ester; benzoic acid, benzyl ester; BENZOIC ACID PHENYLMETHYLESTER; Benylate

> <IUPAC_NAME>
benzyl benzoate

> <FORMULA>
C14H12O2

> <MASS>
212.24388

> <MONOISOTOPIC_MASS>
212.08373

> <CHARGE>
0

> <SMILES>
O=C(OCc1ccccc1)c1ccccc1

> <INCHI>
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

> <INCHIKEY>
SESFRYSPDFLNCH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2049280

> <CAS_REGISTRY_NUMBER>
120-51-4

> <GMELIN_REGISTRY_NUMBER>
261816

> <REAXYS_REGISTRY_NUMBER>
2049280

> <CHEMIDPLUS>
120-51-4

> <DRUGBANK_ACCESSION>
DB00676

> <KEGG_DRUG_ACCESSION>
D01138

> <METACYC_ACCESSION>
CPD-6443

> <NIST_CHEMISTRY_WEBBOOK>
120-51-4

> <PDBECHEM_ACCESSION>
BZM

> <WIKIPEDIA_ACCESSION>
Benzyl_Benzoate

> <PUBMED_CITATION>
18247142; 19681271; 24146308; 24520907; 24761672

$$$$