
 ALPHA-IONONE

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.0588   -0.2831   -0.3337 C   0  0  0  0  0
    2.5395   -0.0752   -0.1643 C   0  0  0  0  0
    3.1073    1.1245   -0.3903 C   0  0  0  0  0
    4.5767    1.4013   -0.2676 C   0  0  0  0  0
    5.3889    0.2441    0.3207 C   0  0  0  0  0
    4.8738   -1.1472   -0.1187 C   0  0  0  0  0
    3.3544   -1.2934    0.2585 C   0  0  0  0  0
    3.1277   -1.5353    1.7388 C   0  0  0  0  0
    2.5423   -2.6334    2.2427 C   0  0  0  0  0
    2.3545   -2.7872    3.7141 C   0  0  0  0  0
    2.7464   -1.9344    4.5072 O   0  0  0  0  0
    1.6343   -4.0220    4.1861 C   0  0  0  0  0
    5.0510   -1.3148   -1.6487 C   0  0  0  0  0
    5.7380   -2.2376    0.5508 C   0  0  0  0  0
    0.8690   -1.0733   -1.0674 H   0  0  0  0  0
    0.5544    0.6226   -0.6868 H   0  0  0  0  0
    0.5962   -0.5701    0.6156 H   0  0  0  0  0
    2.4915    1.9666   -0.6993 H   0  0  0  0  0
    4.9612    1.6463   -1.2651 H   0  0  0  0  0
    4.7264    2.2933    0.3520 H   0  0  0  0  0
    6.4431    0.3707    0.0424 H   0  0  0  0  0
    5.3601    0.3187    1.4158 H   0  0  0  0  0
    2.9710   -2.1602   -0.2994 H   0  0  0  0  0
    3.4613   -0.7500    2.4175 H   0  0  0  0  0
    2.1843   -3.4329    1.6057 H   0  0  0  0  0
    1.6191   -4.7939    3.4121 H   0  0  0  0  0
    0.6078   -3.7602    4.4540 H   0  0  0  0  0
    2.1552   -4.4294    5.0568 H   0  0  0  0  0
    4.4501   -0.6059   -2.2262 H   0  0  0  0  0
    4.7570   -2.3220   -1.9665 H   0  0  0  0  0
    6.0978   -1.1695   -1.9401 H   0  0  0  0  0
    5.7613   -2.1319    1.6406 H   0  0  0  0  0
    6.7767   -2.1831    0.2036 H   0  0  0  0  0
    5.3614   -3.2393    0.3146 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 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  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>
ALPHA-IONONE

>  <PubChem CID>
5282108

>  <Formula>
C13H20O

>  <Molecular Weight>
192.302000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CCCC(C1C=CC(=O)C)(C)C

>  <Isomeric SMILES>
CC1=CCCC(C1/C=C/C(=O)C)(C)C

>  <InChI Std. ID>
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+

>  <InChI Key>
UZFLPKAIBPNNCA-BQYQJAHWSA-N

