CDK     1023151742

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
M  END
> <ID>
CHEBI:88849

> <NAME>
2-Methylheptane

> <STAR>
2

> <SYNONYM>
2-methylheptane

> <FORMULA>
C8H18

> <MASS>
114.229

> <MONOISOTOPIC_MASS>
114.14085

> <CHARGE>
0

> <SMILES>
CCCCCC(C)C

> <INCHI>
InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3

> <INCHIKEY>
JVSWJIKNEAIKJW-UHFFFAOYSA-N

> <WIKIPEDIA_ACCESSION>
2-Methylheptane

> <PUBMED_CITATION>
14458231; 14953537; 18903727; 20265812; 24421258; 5136846; 5632522; 5632523

$$$$