Ketcher 04261517582D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
   15.3842  -11.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2583  -11.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3795  -12.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5190  -11.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2583  -10.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1187  -11.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5190  -13.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2400  -13.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5190  -10.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3842   -9.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1187   -9.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  2  0     0  0
  2  5  2  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  5 11  1  0     0  0
  9 10  2  0     0  0
M  END
> <ID>
CHEBI:28708

> <NAME>
3-isopropylcatechol

> <DEFINITION>
A member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1564; CHEBI:20093

> <SYNONYM>
3-isopropylpyrocatechol; 3-isopropylcatechol; 3-(1-methylethyl)-1,2-benzenediol; 1,2-dihydroxy-3-isopropyl benzene

> <IUPAC_NAME>
3-isopropylbenzene-1,2-diol

> <FORMULA>
C9H12O2

> <MASS>
152.19040

> <MONOISOTOPIC_MASS>
152.08373

> <CHARGE>
0

> <SMILES>
CC(C)c1cccc(O)c1O

> <INCHI>
InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3

> <INCHIKEY>
XLZHGKDRKSKCAU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2138-48-9

> <REAXYS_REGISTRY_NUMBER>
2043545

> <CHEMIDPLUS>
2138-48-9

> <KEGG_COMPOUND_ACCESSION>
C01014

> <METACYC_ACCESSION>
CPD-14151

> <NIST_CHEMISTRY_WEBBOOK>
2138-48-9

> <PUBMED_CITATION>
7811094; 8899984

$$$$