Ketcher 12071615032D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
   19.0916   -4.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2208   -3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3501   -4.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9545   -3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8236   -4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6865   -3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5916   -5.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5916   -5.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  1  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  7  1  0     0  0
  1  8  1  0     0  0
M  END
> <ID>
CHEBI:132182

> <NAME>
3,3-dimethylhexane

> <DEFINITION>
An alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups.

> <STAR>
3

> <IUPAC_NAME>
3,3-dimethylhexane

> <FORMULA>
C8H18

> <MASS>
114.229

> <MONOISOTOPIC_MASS>
114.14085

> <CHARGE>
0

> <SMILES>
C(CC)(CCC)(C)C

> <INCHI>
InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3

> <INCHIKEY>
KUMXLFIBWFCMOJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
563-16-6

> <REAXYS_REGISTRY_NUMBER>
1696868

> <CHEMIDPLUS>
563-16-6

> <NIST_CHEMISTRY_WEBBOOK>
563-16-6

$$$$