
 Citral

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.7431   -0.1866   -1.0018 C   0  0  0  0  0
    4.6468   -0.7628    0.3833 C   0  0  0  0  0
    3.9840   -1.8889    0.7071 C   0  0  0  0  0
    3.1705   -2.7696   -0.2020 C   0  0  0  0  0
    3.9610   -3.9502   -0.7860 C   0  0  0  0  0
    4.6095   -4.8598    0.2418 C   0  0  0  0  0
    5.9345   -5.0333    0.4122 C   0  0  0  0  0
    7.0124   -4.3477   -0.3346 C   0  0  0  0  0
    8.1900   -4.6241   -0.1373 O   0  0  0  0  0
    3.6455   -5.6376    1.1034 C   0  0  0  0  0
    5.3803    0.0249    1.4375 C   0  0  0  0  0
    4.2594    0.7949   -1.0370 H   0  0  0  0  0
    4.2784   -0.8168   -1.7643 H   0  0  0  0  0
    5.7938   -0.0642   -1.2847 H   0  0  0  0  0
    4.0011   -2.2191    1.7464 H   0  0  0  0  0
    2.7391   -2.1872   -1.0239 H   0  0  0  0  0
    2.3070   -3.1407    0.3642 H   0  0  0  0  0
    4.6933   -3.5595   -1.4988 H   0  0  0  0  0
    3.2763   -4.5577   -1.3933 H   0  0  0  0  0
    6.3145   -5.7222    1.1616 H   0  0  0  0  0
    6.7153   -3.5844   -1.0665 H   0  0  0  0  0
    3.0763   -4.9619    1.7490 H   0  0  0  0  0
    4.1568   -6.3569    1.7519 H   0  0  0  0  0
    2.9435   -6.1995    0.4791 H   0  0  0  0  0
    6.4476    0.0771    1.2001 H   0  0  0  0  0
    5.2823   -0.4211    2.4331 H   0  0  0  0  0
    4.9842    1.0443    1.4916 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 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8  9  2  0  0  0
  8 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
M  END

>  <Chemical Name>
Citral

>  <PubChem CID>
638011

>  <Formula>
C10H16O

>  <Molecular Weight>
152.237000

>  <IUPAC Name>
(2E)-3,7-dimethylocta-2,6-dienal

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

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

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

>  <InChI Std. ID>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

>  <InChI Key>
WTEVQBCEXWBHNA-JXMROGBWSA-N

