
 Hexyl cinnamic aldehyde

 36 36  0  0  0  0  0  0  0  0999 V2000
    2.1848   -1.5964    1.1824 C   0  0  0  0  0
    3.6091   -1.1486    0.8934 C   0  0  0  0  0
    3.7188    0.3753    0.8352 C   0  0  0  0  0
    5.1549    0.8198    0.5460 C   0  0  0  0  0
    5.2662    2.3450    0.4937 C   0  0  0  0  0
    6.7077    2.7909    0.2401 C   0  0  0  0  0
    6.8291    4.2929    0.1827 C   0  0  0  0  0
    7.1389    5.1216    1.1957 C   0  0  0  0  0
    7.4159    4.7002    2.5698 C   0  0  0  0  0
    8.7298    4.4279    2.9633 C   0  0  0  0  0
    9.0112    4.0760    4.2842 C   0  0  0  0  0
    7.9789    3.9939    5.2189 C   0  0  0  0  0
    6.6665    4.2567    4.8318 C   0  0  0  0  0
    6.3822    4.6097    3.5100 C   0  0  0  0  0
    6.6243    4.9403   -1.1447 C   0  0  0  0  0
    6.3615    4.3069   -2.1603 O   0  0  0  0  0
    2.1334   -2.6886    1.2298 H   0  0  0  0  0
    1.5004   -1.2578    0.3979 H   0  0  0  0  0
    1.8343   -1.1981    2.1400 H   0  0  0  0  0
    3.9358   -1.5826   -0.0588 H   0  0  0  0  0
    4.2731   -1.5399    1.6733 H   0  0  0  0  0
    3.3871    0.8030    1.7889 H   0  0  0  0  0
    3.0501    0.7625    0.0573 H   0  0  0  0  0
    5.4861    0.3940   -0.4089 H   0  0  0  0  0
    5.8220    0.4287    1.3240 H   0  0  0  0  0
    4.9086    2.7660    1.4412 H   0  0  0  0  0
    4.6091    2.7318   -0.2954 H   0  0  0  0  0
    7.0750    2.3531   -0.6960 H   0  0  0  0  0
    7.3636    2.3866    1.0221 H   0  0  0  0  0
    7.2132    6.1985    1.0507 H   0  0  0  0  0
    9.5446    4.4960    2.2456 H   0  0  0  0  0
   10.0343    3.8724    4.5871 H   0  0  0  0  0
    8.1999    3.7276    6.2493 H   0  0  0  0  0
    5.8627    4.1948    5.5618 H   0  0  0  0  0
    5.3557    4.8207    3.2243 H   0  0  0  0  0
    6.7296    6.0366   -1.1691 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
M  END

>  <Chemical Name>
Hexyl cinnamic aldehyde

>  <PubChem CID>
1550884

>  <Formula>
C15H20O

>  <Molecular Weight>
216.324000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

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

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

>  <InChI Std. ID>
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+

>  <InChI Key>
GUUHFMWKWLOQMM-NTCAYCPXSA-N

