119956
  CDK     0510212310

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3644    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  6  1  0  0  0  0 
  2  7  2  0  0  0  0 
  3 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  8  1  0  0  0  0 
  5 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
M  END
> <ID>
CHEBI:172434

> <NAME>
2,6-Diisopropyl-3-methylphenol

> <STAR>
2

> <IUPAC_NAME>
3-methyl-2,6-di(propan-2-yl)phenol

> <FORMULA>
C13H20O

> <MASS>
192.302

> <MONOISOTOPIC_MASS>
192.15142

> <CHARGE>
0

> <SMILES>
OC=1C(C(C)C)=C(C=CC1C(C)C)C

> <INCHI>
InChI=1S/C13H20O/c1-8(2)11-7-6-10(5)12(9(3)4)13(11)14/h6-9,14H,1-5H3

> <INCHIKEY>
KEGGEHPMMDYTGB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
28434-93-7

> <CHEMIDPLUS>
28434-93-7

$$$$