Ketcher 01192210162D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
    7.1177   -3.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5818   -4.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   -3.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7158   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5818   -3.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   -2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3139   -3.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   -5.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  7  3  1  0     0  0
  5  7  2  0     0  0
  7  6  1  0     0  0
  8  6  2  0     0  0
  6  9  1  0     0  0
  3 10  1  0     0  0
M  END
> <ID>
CHEBI:189405

> <NAME>
(E)-2-ethyl-2-hexenal

> <DEFINITION>
A 2-ethyl-2-hexenal in which the double bond adopts a trans-configuration.

> <STAR>
3

> <SYNONYM>
trans-2-ethylhex-2-enal; trans-2-ethyl-2-hexenal; (E)-2-ethylhexenal; (E)-2-ethylhex-2-enal; (E)-2-ethyl-3-propylacrolein; (2E)-2-ethyl-3-propylacrolein; (2E)-2-ethyl-2-hexenal

> <IUPAC_NAME>
(2E)-2-ethylhex-2-enal

> <FORMULA>
C8H14O

> <MASS>
126.199

> <MONOISOTOPIC_MASS>
126.10447

> <CHARGE>
0

> <SMILES>
[H]C(=O)C(\CC)=C\CCC

> <INCHI>
InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+

> <INCHIKEY>
PYLMCYQHBRSDND-SOFGYWHQSA-N

> <CAS_REGISTRY_NUMBER>
64344-45-2

> <REAXYS_REGISTRY_NUMBER>
1700153

> <CHEMIDPLUS>
64344-45-2

> <PUBMED_CITATION>
18213494; 30908906

$$$$