
 BETA-IONONE

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.0447   -0.5558    0.0342 C   0  0  0  0  0
    2.5349   -0.3105   -0.0208 C   0  0  0  0  0
    3.1296    0.9019    0.1069 C   0  0  0  0  0
    4.6642    1.0786    0.1395 C   0  0  0  0  0
    5.3808   -0.2827    0.3504 C   0  0  0  0  0
    4.7994   -1.3824   -0.5233 C   0  0  0  0  0
    3.3248   -1.5892   -0.2049 C   0  0  0  0  0
    5.1307    2.0017    1.2894 C   0  0  0  0  0
    5.1302    1.6994   -1.1970 C   0  0  0  0  0
    2.3487    2.1293    0.2268 C   0  0  0  0  0
    1.5767    2.6157   -0.7568 C   0  0  0  0  0
    0.8231    3.8842   -0.5627 C   0  0  0  0  0
    0.9281    4.5456    0.4679 O   0  0  0  0  0
   -0.0751    4.3292   -1.6862 C   0  0  0  0  0
    0.8245   -1.3682    0.7354 H   0  0  0  0  0
    0.6765   -0.8463   -0.9551 H   0  0  0  0  0
    0.4680    0.3084    0.3722 H   0  0  0  0  0
    6.4547   -0.1857    0.1464 H   0  0  0  0  0
    5.2951   -0.5916    1.4018 H   0  0  0  0  0
    5.3441   -2.3189   -0.3576 H   0  0  0  0  0
    4.9233   -1.1344   -1.5836 H   0  0  0  0  0
    3.2367   -2.1810    0.7153 H   0  0  0  0  0
    2.8802   -2.1859   -1.0109 H   0  0  0  0  0
    4.7450    1.6579    2.2561 H   0  0  0  0  0
    4.8030    3.0372    1.1451 H   0  0  0  0  0
    6.2249    2.0222    1.3563 H   0  0  0  0  0
    4.7847    1.1196   -2.0597 H   0  0  0  0  0
    6.2238    1.7517   -1.2474 H   0  0  0  0  0
    4.7527    2.7211   -1.3196 H   0  0  0  0  0
    2.4429    2.6724    1.1661 H   0  0  0  0  0
    1.4759    2.1063   -1.7069 H   0  0  0  0  0
   -0.0876    3.6026   -2.5029 H   0  0  0  0  0
    0.2841    5.2853   -2.0754 H   0  0  0  0  0
   -1.0951    4.4375   -1.3071 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  6 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 27  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
M  END

>  <Chemical Name>
BETA-IONONE

>  <PubChem CID>
638014

>  <Formula>
C13H20O

>  <Molecular Weight>
192.302000

>  <IUPAC Name>
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=O)C

>  <Isomeric SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=O)C

>  <InChI Std. ID>
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

>  <InChI Key>
PSQYTAPXSHCGMF-BQYQJAHWSA-N

