Marvin  05170623452D          

  4  3  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <ID>
CHEBI:30363

> <NAME>
isobutane

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

> <STAR>
3

> <SYNONYM>
R-600a; E943b; (CH3)2CH-CH3

> <IUPAC_NAME>
isobutane; 2-methylpropane

> <FORMULA>
C4H10

> <MASS>
58.12220

> <MONOISOTOPIC_MASS>
58.07825

> <CHARGE>
0

> <SMILES>
CC(C)C

> <INCHI>
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3

> <INCHIKEY>
NNPPMTNAJDCUHE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1730720

> <CAS_REGISTRY_NUMBER>
75-28-5

> <GMELIN_REGISTRY_NUMBER>
1301

> <REAXYS_REGISTRY_NUMBER>
1730720

> <CHEMIDPLUS>
75-28-5

> <KEGG_DRUG_ACCESSION>
D04623

> <NIST_CHEMISTRY_WEBBOOK>
75-28-5

> <WIKIPEDIA_ACCESSION>
Isobutane

> <PUBMED_CITATION>
24179026; 24464945

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