Marvin  06220715212D          

  9  9  0  0  0  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
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <ID>
CHEBI:34039

> <NAME>
1,2,4-trimethylbenzene

> <DEFINITION>
A trimethylbenzene carrying methyl groups at positions 1, 2 and 4.

> <STAR>
3

> <SYNONYM>
Uns-trimethylbenzene; Psi-cumene; psi-Cumene; Pseudocumol; Pseudocumene; as-Trimethylbenzene; 1,3,4-Trimethylbenzene; 1,2,4-Trimethylbenzene

> <IUPAC_NAME>
1,2,4-trimethylbenzene

> <FORMULA>
C9H12

> <MASS>
120.19158

> <MONOISOTOPIC_MASS>
120.09390

> <CHARGE>
0

> <SMILES>
Cc1ccc(C)c(C)c1

> <INCHI>
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

> <INCHIKEY>
GWHJZXXIDMPWGX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1903005

> <CAS_REGISTRY_NUMBER>
95-63-6

> <REAXYS_REGISTRY_NUMBER>
1903005

> <CHEMIDPLUS>
95-63-6

> <KEGG_COMPOUND_ACCESSION>
C14533

> <METACYC_ACCESSION>
PSEUDOCUMENE

> <NIST_CHEMISTRY_WEBBOOK>
95-63-6

> <WIKIPEDIA_ACCESSION>
1,2,4-Trimethylbenzene

> <PUBMED_CITATION>
12038862; 12705719; 9091763; 9117193

$$$$