Marvin  09170717202D          

  5  4  0  0  0  0            999 V2000
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <ID>
CHEBI:30362

> <NAME>
isopentane

> <DEFINITION>
An alkane that is butane substituted by a methyl group at position 2.

> <STAR>
3

> <SYNONYM>
R-601a; isoamylhydride; iso-pentane; iso-C5H12; dimethylethylmethane; 1,1-dimethylpropane; 1,1,2-trimethylethane; (CH3)2CH-CH2-CH3

> <IUPAC_NAME>
isopentane; 2-methylbutane

> <FORMULA>
C5H12

> <MASS>
72.14878

> <MONOISOTOPIC_MASS>
72.09390

> <CHARGE>
0

> <SMILES>
CCC(C)C

> <INCHI>
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

> <INCHIKEY>
QWTDNUCVQCZILF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1730723

> <CAS_REGISTRY_NUMBER>
78-78-4

> <GMELIN_REGISTRY_NUMBER>
49318

> <REAXYS_REGISTRY_NUMBER>
1730723

> <CHEMIDPLUS>
78-78-4

> <NIST_CHEMISTRY_WEBBOOK>
78-78-4

> <WIKIPEDIA_ACCESSION>
Isopentane

> <PUBMED_CITATION>
21481069; 23904008; 24833189; 24932627

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