Ketcher 01192209442D 1   1.00000     0.00000     0

 11 10  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
    9.7158   -2.3410    0.0000 H   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
  5 11  1  4     0  0
M  END
> <ID>
CHEBI:88838

> <NAME>
2-ethyl-2-hexenal

> <DEFINITION>
A monounsaturated fatty aldehyde that is hex-2-enal substituted by an ethyl group at position 2.

> <STAR>
3

> <SYNONYM>
FEMA 4612; alpha-ethyl-beta-propylacrolein; alpha-ethyl-2-hexenal; 3-formylhept-3-ene; 2-ethylhexenal; 2-ethylhex-2-en-1-al; 2-ethyl-3-propylacrylaldehyde; 2-ethyl-3-propylacrolein; 2-ethyl-2-hexen-1-al

> <IUPAC_NAME>
2-ethylhex-2-enal

> <FORMULA>
C8H14O

> <MASS>
126.199

> <MONOISOTOPIC_MASS>
126.10447

> <CHARGE>
0

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

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

> <INCHIKEY>
PYLMCYQHBRSDND-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
645-62-5

> <REAXYS_REGISTRY_NUMBER>
1742488

> <CHEMIDPLUS>
645-62-5

> <KNAPSACK_ACCESSION>
C00052632

> <NIST_CHEMISTRY_WEBBOOK>
645-62-5

> <AGRICOLA_CITATION>
IND607150542

> <PUBMED_CITATION>
11902946; 12381133; 15453697; 16124263; 18102909; 19154152; 19254022; 24421258; 25314616; 3097298; 33133753; 33133786; 3962361

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