Marvin  09110810302D          

 12 12  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  2  0  0  0  0
  3  7  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <ID>
CHEBI:31988

> <NAME>
phenethyl acetate

> <DEFINITION>
The acetate ester of 2-phenylethanol.

> <STAR>
3

> <SYNONYM>
phenethyl alcohol, acetate; Phenethyl acetate; phenethyl acetate; beta-phenylethyl acetate; beta-phenethyl acetate; benzylcarbinyl acetate; acetic acid, phenethyl ester; acetic acid, 2-phenylethyl ester; acetic acid beta-phenylethyl ester; 2-Phenylethyl acetate; 2-phenethyl acetate

> <IUPAC_NAME>
2-phenylethyl acetate

> <FORMULA>
C10H12O2

> <MASS>
164.20108

> <MONOISOTOPIC_MASS>
164.08373

> <CHARGE>
0

> <SMILES>
CC(=O)OCCc1ccccc1

> <INCHI>
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

> <INCHIKEY>
MDHYEMXUFSJLGV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
103-45-7

> <REAXYS_REGISTRY_NUMBER>
638179

> <CHEMIDPLUS>
103-45-7

> <KEGG_COMPOUND_ACCESSION>
C12303

> <NIST_CHEMISTRY_WEBBOOK>
103-45-7

> <PUBMED_CITATION>
25664918; 25886016

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