Mrv0541 11061313532D          

 12 12  0  0  0  0            999 V2000
   -4.3681  -22.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693  -23.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544  -23.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380  -23.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409  -22.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562  -21.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229  -23.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091  -23.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939  -23.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104  -22.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827  -21.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801  -23.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  2  0  0  0  0
  2  3  1  0  0  0  0
  1 11  1  0  0  0  0
  5  6  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <ID>
CHEBI:68078

> <NAME>
methyl 2-(4-hydroxyphenyl)acetate

> <DEFINITION>
A  methyl ester resulting from the formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with methanol. It has been isolated from Penicillium chrysogenum.

> <STAR>
3

> <SYNONYM>
4-hydroxybenzeneacetic acid methyl ester

> <IUPAC_NAME>
methyl (4-hydroxyphenyl)acetate

> <FORMULA>
C9H10O3

> <MASS>
166.17390

> <MONOISOTOPIC_MASS>
166.06299

> <CHARGE>
0

> <SMILES>
COC(=O)Cc1ccc(O)cc1

> <INCHI>
InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3

> <INCHIKEY>
XGDZEDRBLVIUMX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
14199-15-6

> <REAXYS_REGISTRY_NUMBER>
2087538

> <CHEMIDPLUS>
14199-15-6

> <PUBMED_CITATION>
21381678

$$$$