ACD/Labs11292209592D

 13 13  0  0  0  0  0  0  0  0  1 V2000
   10.1894   -8.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1894   -9.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375   -7.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375  -10.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -8.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -9.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3412   -7.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4931   -8.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449   -7.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7967   -8.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9485   -7.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449   -6.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4931   -9.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  4  0  0  0
M  END
> <ID>
CHEBI:6857

> <NAME>
methyl cinnamate

> <DEFINITION>
A methyl ester resulting from the formal condensation of methyl cinnamic acid with methanol. It is found naturally in the essential oils of Alpinia and Basil leaf oil, and widely used in the flavor and perfume industries.

> <STAR>
3

> <SYNONYM>
methyl ester of cinnamic acid; methyl cinnamylate; methyl 3-phenylpropenoate; methyl 3-phenylacrylate; methyl 3-phenyl-2-propenoate; FEMA 2698; cinnamic acid, methyl ester; cinnamic acid methyl ester; 3-phenylacrylic acid methyl ester; 3-phenyl-2-propenoic acid methyl ester

> <IUPAC_NAME>
methyl 3-phenylprop-2-enoate

> <FORMULA>
C10H10O2

> <MASS>
162.188

> <MONOISOTOPIC_MASS>
162.06808

> <CHARGE>
0

> <SMILES>
[H]C(=CC1=CC=CC=C1)C(=O)OC

> <INCHI>
InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3

> <INCHIKEY>
CCRCUPLGCSFEDV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
103-26-4

> <REAXYS_REGISTRY_NUMBER>
386468

> <CHEMIDPLUS>
103-26-4

> <KEGG_COMPOUND_ACCESSION>
C06358

> <KNAPSACK_ACCESSION>
C00053486

> <NIST_CHEMISTRY_WEBBOOK>
103-26-4

> <WIKIPEDIA_ACCESSION>
Methyl_cinnamate

> <AGRICOLA_CITATION>
IND20380578; IND605813183; IND606825425

> <PUBMED_CITATION>
18037211; 18066606; 22273148; 24405047; 25046838; 25815070; 28152405; 28764029; 29802834; 34052086; 35709502; 7381745; 841581

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