Marvin  05170623422D          

  4  3  0  0  0  0            999 V2000
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <ID>
CHEBI:37808

> <NAME>
butane

> <DEFINITION>
A straight chain alkane composed of 4 carbon atoms.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44430; CHEBI:22945; CHEBI:25462

> <SYNONYM>
R-600; n-C4H10; N-BUTANE; n-butane; n-Butan; E943a; E-943a; E 943a; butane

> <IUPAC_NAME>
butane

> <FORMULA>
C4H10

> <MASS>
58.12220

> <MONOISOTOPIC_MASS>
58.07825

> <CHARGE>
0

> <SMILES>
CCCC

> <INCHI>
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3

> <INCHIKEY>
IJDNQMDRQITEOD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
969129

> <CAS_REGISTRY_NUMBER>
106-97-8

> <GMELIN_REGISTRY_NUMBER>
1148

> <REAXYS_REGISTRY_NUMBER>
969129

> <CHEMIDPLUS>
106-97-8

> <NIST_CHEMISTRY_WEBBOOK>
106-97-8

> <PDBECHEM_ACCESSION>
NBU

> <WIKIPEDIA_ACCESSION>
Butane

> <PUBMED_CITATION>
24179026

$$$$