
 CITRONELLAL

 29 28  0  0  0  0  0  0  0  0999 V2000
    1.1256   -1.4814    1.6905 C   0  0  0  0  0
    2.5106   -1.2044    1.0924 C   0  0  0  0  0
    2.4448   -1.0683   -0.4439 C   0  0  0  0  0
    2.0145   -2.3486   -1.1640 C   0  0  0  0  0
    2.0057   -2.1471   -2.6553 C   0  0  0  0  0
    0.9539   -1.7935   -3.4200 C   0  0  0  0  0
   -0.4262   -1.4959   -2.9003 C   0  0  0  0  0
    1.1001   -1.6442   -4.9118 C   0  0  0  0  0
    3.1047    0.0863    1.6846 C   0  0  0  0  0
    3.5246   -0.0272    3.1327 C   0  0  0  0  0
    3.5703   -1.0741    3.7702 O   0  0  0  0  0
    1.1610   -1.5222    2.7837 H   0  0  0  0  0
    0.7300   -2.4437    1.3523 H   0  0  0  0  0
    0.4100   -0.7016    1.4079 H   0  0  0  0  0
    3.1680   -2.0476    1.3403 H   0  0  0  0  0
    3.4356   -0.7758   -0.8168 H   0  0  0  0  0
    1.7614   -0.2498   -0.7058 H   0  0  0  0  0
    1.0349   -2.6922   -0.8202 H   0  0  0  0  0
    2.7149   -3.1602   -0.9292 H   0  0  0  0  0
    2.9681   -2.3186   -3.1373 H   0  0  0  0  0
   -0.4995   -1.5423   -1.8113 H   0  0  0  0  0
   -1.1464   -2.2097   -3.3139 H   0  0  0  0  0
   -0.7295   -0.4873   -3.1984 H   0  0  0  0  0
    2.1174   -1.8612   -5.2536 H   0  0  0  0  0
    0.8586   -0.6205   -5.2154 H   0  0  0  0  0
    0.4216   -2.3303   -5.4289 H   0  0  0  0  0
    2.3845    0.9093    1.6092 H   0  0  0  0  0
    4.0042    0.3813    1.1317 H   0  0  0  0  0
    3.8396    0.9220    3.5973 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
M  END

>  <Chemical Name>
CITRONELLAL

>  <PubChem CID>
7794

>  <Formula>
C10H18O

>  <Molecular Weight>
154.253000

>  <IUPAC Name>
3,7-dimethyloct-6-enal

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

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

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

>  <InChI Std. ID>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3

>  <InChI Key>
NEHNMFOYXAPHSD-UHFFFAOYSA-N

