Marvin  01280819162D          

  4  3  0  0  0  0            999 V2000
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <ID>
CHEBI:48087

> <NAME>
but-1-yne

> <DEFINITION>
A terminal acetylenic compound that is butane carrying a triple bond at position 1.

> <STAR>
3

> <SYNONYM>
ethylacetylene; ethyl acetylene; 1-butyne

> <IUPAC_NAME>
but-1-yne

> <FORMULA>
C4H6

> <MASS>
54.09044

> <MONOISOTOPIC_MASS>
54.04695

> <CHARGE>
0

> <SMILES>
CCC#C

> <INCHI>
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3

> <INCHIKEY>
KDKYADYSIPSCCQ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1304439

> <CAS_REGISTRY_NUMBER>
107-00-6

> <CHEMIDPLUS>
107-00-6

> <NIST_CHEMISTRY_WEBBOOK>
107-00-6

$$$$