Ketcher 04152009592D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
   -4.4000    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    1.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    3.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
M  END
> <ID>
CHEBI:39940

> <NAME>
3-phenylpropanal

> <DEFINITION>
A benzene which is substituted by a 3-oxopropyl group at position 1.

> <STAR>
3

> <SYNONYM>
hydrocinnamylaldehyde; hydrocinnamic aldehyde; hydrocinnamaldehyde; dihydrocinnamaldehyde; beta-phenylpropionaldehyde; benzylacetaldehyde; benzenepropanal; 3-phenylpropylaldehyde; 3-phenylpropyl aldehyde; 3-phenylpropionaldehyde; 3-phenylpropanal; 3-phenylpropan-1-al; 3-phenyl-1-propanal

> <IUPAC_NAME>
3-phenylpropanal

> <FORMULA>
C9H10O

> <MASS>
134.178

> <MONOISOTOPIC_MASS>
134.07316

> <CHARGE>
0

> <SMILES>
C=1C(=CC=CC1)CCC([H])=O

> <INCHI>
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

> <INCHIKEY>
YGCZTXZTJXYWCO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
104-53-0

> <REAXYS_REGISTRY_NUMBER>
1071910

> <CHEMIDPLUS>
104-53-0

> <METACYC_ACCESSION>
CPD-19228

> <NIST_CHEMISTRY_WEBBOOK>
104-53-0

> <PDBECHEM_ACCESSION>
3PL

> <PUBMED_CITATION>
11051560; 14667463; 27444877; 28556537; 31423791; 32119147; 6082608

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