Marvin  06180715362D          

  9  9  0  0  0  0            999 V2000
   -0.3395    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    2.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  1  8  2  0  0  0  0
  8  2  1  0  0  0  0
  2  6  2  0  0  0  0
  6  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:38572

> <NAME>
3,5-xylenol

> <DEFINITION>
A member of the class of  phenols that phenol substituted by methyl groups at positions 3 and 5.

> <STAR>
3

> <SYNONYM>
Sym-m-xylenol; 3,5-Dmp; 1,5-Dimethyl-3-hyperoxybenzene; 1,3,5-Xylenol

> <IUPAC_NAME>
3,5-dimethylphenol

> <FORMULA>
C8H10O

> <MASS>
122.16440

> <MONOISOTOPIC_MASS>
122.07316

> <CHARGE>
0

> <SMILES>
Cc1cc(C)cc(O)c1

> <INCHI>
InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3

> <INCHIKEY>
TUAMRELNJMMDMT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
108-68-9

> <REAXYS_REGISTRY_NUMBER>
774117

> <CHEMIDPLUS>
108-68-9

> <NIST_CHEMISTRY_WEBBOOK>
108-68-9

> <PUBMED_CITATION>
6989805; 8832438

$$$$