5463946
  CDK     0429211258

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.6500    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:172020

> <NAME>
2-Ethylidenehexanal

> <STAR>
2

> <IUPAC_NAME>
(2E)-2-ethylidenehexanal

> <FORMULA>
C8H14O

> <MASS>
126.199

> <MONOISOTOPIC_MASS>
126.10447

> <CHARGE>
0

> <SMILES>
O=C\C(\CCCC)=C\C

> <INCHI>
InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h4,7H,3,5-6H2,1-2H3/b8-4+

> <INCHIKEY>
RAPHJZMCZKGDSB-XBXARRHUSA-N

> <CAS_REGISTRY_NUMBER>
87745-65-1

> <CHEMIDPLUS>
87745-65-1

$$$$