Marvin  05110609212D          

  9  9  0  0  1  0            999 V2000
   -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
   -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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:669

> <NAME>
1-phenylethanol

> <DEFINITION>
An aromatic alcohol that is ethanol substituted by a phenyl group at position 1.

> <STAR>
3

> <SYNONYM>
Styrallyl alcohol; Methylphenyl carbinol; alpha-phenylethyl alcohol; alpha-phenylethanol; alpha-Methylbenzyl alcohol; alpha-methylbenzenemethanol; 1-Phenylethanol; 1-phenylethanol; 1-Phenethyl alcohol; (1-Hydroxyethyl)benzene

> <IUPAC_NAME>
1-phenylethanol

> <FORMULA>
C8H10O

> <MASS>
122.16440

> <MONOISOTOPIC_MASS>
122.07316

> <CHARGE>
0

> <SMILES>
CC(O)c1ccccc1

> <INCHI>
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3

> <INCHIKEY>
WAPNOHKVXSQRPX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1905149

> <CAS_REGISTRY_NUMBER>
98-85-1

> <GMELIN_REGISTRY_NUMBER>
2959

> <REAXYS_REGISTRY_NUMBER>
1905149

> <CHEMIDPLUS>
98-85-1

> <KEGG_COMPOUND_ACCESSION>
C07112

> <NIST_CHEMISTRY_WEBBOOK>
98-85-1

> <PUBMED_CITATION>
16226717; 24392725; 24945457

$$$$