
 2-Phenylpropanal

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5426   -0.5665   -1.3289 C   0  0  0  0  0
    2.5177    0.1230    0.0352 C   0  0  0  0  0
    3.2841   -0.6694    1.0831 C   0  0  0  0  0
    3.8009   -1.7664    0.8902 O   0  0  0  0  0
    3.0307    1.5494   -0.0423 C   0  0  0  0  0
    2.1959    2.6209    0.3105 C   0  0  0  0  0
    2.6604    3.9363    0.2403 C   0  0  0  0  0
    3.9624    4.1967   -0.1814 C   0  0  0  0  0
    4.8035    3.1428   -0.5299 C   0  0  0  0  0
    4.3430    1.8272   -0.4582 C   0  0  0  0  0
    1.9417   -0.0137   -2.0586 H   0  0  0  0  0
    2.1371   -1.5828   -1.2582 H   0  0  0  0  0
    3.5602   -0.6524   -1.7282 H   0  0  0  0  0
    1.4767    0.1339    0.3819 H   0  0  0  0  0
    3.3059   -0.2150    2.0890 H   0  0  0  0  0
    1.1733    2.4440    0.6377 H   0  0  0  0  0
    2.0048    4.7592    0.5115 H   0  0  0  0  0
    4.3214    5.2207   -0.2405 H   0  0  0  0  0
    5.8191    3.3440   -0.8605 H   0  0  0  0  0
    5.0190    1.0201   -0.7349 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 20  1  0  0  0
M  END

>  <Chemical Name>
2-Phenylpropanal

>  <PubChem CID>
7146

>  <Formula>
C9H10O

>  <Molecular Weight>
134.178000

>  <IUPAC Name>
2-phenylpropanal

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(C=O)C1=CC=CC=C1

>  <Isomeric SMILES>
CC(C=O)C1=CC=CC=C1

>  <InChI Std. ID>
InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3

>  <InChI Key>
IQVAERDLDAZARL-UHFFFAOYSA-N

