Marvin  09210717402D          

  8  7  0  0  0  0            999 V2000
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -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
   -0.3572    0.2062    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
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <ID>
CHEBI:46708

> <NAME>
1-octene

> <DEFINITION>
An octene with an unsaturation C-1.

> <STAR>
3

> <SYNONYM>
n-1-octene; caprylene; alpha-octylene; alpha-octene; 1-octene; 1-caprylene; 1-C8H16

> <IUPAC_NAME>
oct-1-ene

> <FORMULA>
C8H16

> <MASS>
112.21264

> <MONOISOTOPIC_MASS>
112.12520

> <CHARGE>
0

> <SMILES>
CCCCCCC=C

> <INCHI>
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3

> <INCHIKEY>
KWKAKUADMBZCLK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1734497

> <CAS_REGISTRY_NUMBER>
111-66-0

> <GMELIN_REGISTRY_NUMBER>
2825

> <REAXYS_REGISTRY_NUMBER>
1734497

> <CHEMIDPLUS>
111-66-0

> <NIST_CHEMISTRY_WEBBOOK>
111-66-0

> <WIKIPEDIA_ACCESSION>
1-Octene

> <PUBMED_CITATION>
23763205; 23822166

$$$$