Ketcher 11282211232D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   16.1733   -7.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112   -9.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112   -8.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9773   -9.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9773   -7.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8433   -9.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7093   -7.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753   -8.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8433   -8.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413   -7.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413   -6.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3074   -8.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  8  7  1  0     0  0
  9  5  2  0     0  0
  9  6  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11 10  2  0     0  0
 12  1  1  0     0  0
 12 10  1  0     0  0
M  END
> <ID>
CHEBI:89875

> <NAME>
methyl 3-phenylpropanoate

> <DEFINITION>
A methyl ester resulting from the formal condensation of the carboxy group of 3-phenylpropionic acid with methanol.

> <STAR>
3

> <SYNONYM>
methyl hydrocinnamate; methyl dihydrocinnamate; methyl beta-phenylpropionate; methyl benzenepropanoate; methyl 3-phenylpropionate; hydrocinnamic acid, methyl ester; hydrocinnamic acid methyl ester; FEMA 2741; dihydrocinnamic acid methyl ester; beta-phenylpropionic acid methyl ester; benzenepropanoic acid, methyl ester; benzenepropanoic acid methyl ester; 3-phenylpropionic acid methyl ester; 3-phenylpropanoic acid methyl ester; 3-phenylpropanoic acid methyl ester

> <IUPAC_NAME>
methyl 3-phenylpropanoate

> <FORMULA>
C10H12O2

> <MASS>
164.204

> <MONOISOTOPIC_MASS>
164.08373

> <CHARGE>
0

> <SMILES>
COC(=O)CCC1=CC=CC=C1

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

> <INCHIKEY>
RPUSRLKKXPQSGP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
103-25-3

> <REAXYS_REGISTRY_NUMBER>
1909591

> <CHEMIDPLUS>
103-25-3

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07010951

> <NIST_CHEMISTRY_WEBBOOK>
103-25-3

> <PUBMED_CITATION>
11743787; 1498250; 17314143; 17927202; 17941696; 17951447; 19702168; 23871045; 26332417; 27795930; 28456625; 28815903

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