
 Amylcinnamaldehyde

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.0031    3.5019    1.5229 C   0  0  0  0  0
    2.3422    2.8853    1.1477 C   0  0  0  0  0
    3.5040    3.6280    1.8094 C   0  0  0  0  0
    4.8689    2.9761    1.5640 C   0  0  0  0  0
    5.2639    2.9319    0.0846 C   0  0  0  0  0
    6.6725    2.4318   -0.1114 C   0  0  0  0  0
    7.0510    1.1665   -0.3697 C   0  0  0  0  0
    6.1281    0.0326   -0.4562 C   0  0  0  0  0
    5.9079   -0.7712    0.6674 C   0  0  0  0  0
    5.0380   -1.8603    0.5919 C   0  0  0  0  0
    4.3851   -2.1496   -0.6055 C   0  0  0  0  0
    4.5993   -1.3500   -1.7276 C   0  0  0  0  0
    5.4696   -0.2605   -1.6547 C   0  0  0  0  0
    7.7644    3.4421   -0.0416 C   0  0  0  0  0
    7.5615    4.6261    0.2027 O   0  0  0  0  0
    0.1876    2.9657    1.0278 H   0  0  0  0  0
    0.9551    4.5515    1.2159 H   0  0  0  0  0
    0.8363    3.4511    2.6034 H   0  0  0  0  0
    2.4436    2.9149    0.0576 H   0  0  0  0  0
    2.3515    1.8315    1.4491 H   0  0  0  0  0
    3.3347    3.6684    2.8927 H   0  0  0  0  0
    3.5265    4.6661    1.4558 H   0  0  0  0  0
    4.8633    1.9605    1.9785 H   0  0  0  0  0
    5.6207    3.5396    2.1311 H   0  0  0  0  0
    5.1606    3.9296   -0.3600 H   0  0  0  0  0
    4.5632    2.2975   -0.4684 H   0  0  0  0  0
    8.0957    0.8952   -0.5054 H   0  0  0  0  0
    6.4098   -0.5551    1.6077 H   0  0  0  0  0
    4.8704   -2.4831    1.4668 H   0  0  0  0  0
    3.7090   -2.9989   -0.6641 H   0  0  0  0  0
    4.0890   -1.5756   -2.6605 H   0  0  0  0  0
    5.6283    0.3552   -2.5367 H   0  0  0  0  0
    8.7851    3.0651   -0.2214 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
M  END

>  <Chemical Name>
Amylcinnamaldehyde

>  <PubChem CID>
1623625

>  <Formula>
C14H18O

>  <Molecular Weight>
202.297000

>  <IUPAC Name>
(2E)-2-benzylideneheptanal

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CCCCCC(=CC1=CC=CC=C1)C=O

>  <Isomeric SMILES>
CCCCC/C(=C\C1=CC=CC=C1)/C=O

>  <InChI Std. ID>
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11+

>  <InChI Key>
HMKKIXGYKWDQSV-SDNWHVSQSA-N

