Marvin  09140623402D          

 10 10  0  0  0  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:28768

> <NAME>
p-cymene

> <DEFINITION>
A monoterpene that is toluene substituted by an isopropyl group at position 4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10624; CHEBI:25825

> <SYNONYM>
Para-cymene; p-methylisopropylbenzene; p-methylcumene; p-isopropyltoluene; p-cymol; p-cymene; p-Cymene; p-cimene; Isopropyltoluene; Cymene; 4-Methyl-1-isopropylbenzene; 4-Isopropyltoluene; 4-Isopropyl-1-methylbenzene; 4-cymene; 1-methyl-4-isopropylbenzene; 1-methyl-4-(propan-2-yl)benzene; 1-methyl-4-(1-methylethyl)benzene; 1-isopropyl-4-methylbenzene

> <IUPAC_NAME>
4-methyl-1-(propan-2-yl)benzene

> <FORMULA>
C10H14

> <MASS>
134.21816

> <MONOISOTOPIC_MASS>
134.10955

> <CHARGE>
0

> <SMILES>
CC(C)c1ccc(C)cc1

> <INCHI>
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

> <INCHIKEY>
HFPZCAJZSCWRBC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1903377

> <CAS_REGISTRY_NUMBER>
99-87-6

> <GMELIN_REGISTRY_NUMBER>
305912

> <REAXYS_REGISTRY_NUMBER>
1903377

> <CHEMIDPLUS>
99-87-6

> <KEGG_COMPOUND_ACCESSION>
C06575

> <KNAPSACK_ACCESSION>
C00003040

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0102090014

> <METACYC_ACCESSION>
CPD-1001

> <NIST_CHEMISTRY_WEBBOOK>
99-87-6

> <WIKIPEDIA_ACCESSION>
P-cymene

> <PUBMED_CITATION>
11341314; 15508832; 17826989; 19040104; 24023812; 24421258

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