18935
  CDK     0119221041

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4750    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
  3  7  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4 12  1  0  0  0  0 
  4 13  1  0  0  0  0 
  5  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
M  END
> <ID>
CHEBI:189408

> <NAME>
p-Hydroxydiisopropylbenzene 

> <STAR>
2

> <IUPAC_NAME>
2-(4-propan-2-ylphenyl)propan-2-ol

> <FORMULA>
C12H18O

> <MASS>
178.275

> <MONOISOTOPIC_MASS>
178.13577

> <CHARGE>
0

> <SMILES>
OC(C1=CC=C(C(C)C)C=C1)(C)C

> <INCHI>
InChI=1S/C12H18O/c1-9(2)10-5-7-11(8-6-10)12(3,4)13/h5-9,13H,1-4H3

> <INCHIKEY>
VBSMBCNJCBKQFP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3445-42-9

> <CHEMIDPLUS>
3445-42-9

> <KEGG_DRUG_ACCESSION>
D87817

$$$$