Marvin  08251113572D          

  8  7  0  0  0  0            999 V2000
    0.5009   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    0.1179    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
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <ID>
CHEBI:62805

> <NAME>
isooctane

> <DEFINITION>
An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4.

> <STAR>
3

> <SYNONYM>
Isobutyltrimethylmethane; iso-octane; (CH3)2CHCH2C(CH3)3

> <IUPAC_NAME>
2,2,4-trimethylpentane

> <FORMULA>
C8H18

> <MASS>
114.22850

> <MONOISOTOPIC_MASS>
114.14085

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3

> <INCHIKEY>
NHTMVDHEPJAVLT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1696876

> <CAS_REGISTRY_NUMBER>
540-84-1

> <REAXYS_REGISTRY_NUMBER>
1696876

> <CHEMIDPLUS>
540-84-1

> <NIST_CHEMISTRY_WEBBOOK>
540-84-1

> <WIKIPEDIA_ACCESSION>
Isooctane

> <PUBMED_CITATION>
23234386

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