
 Citronellyloxyacetaldehyde

 36 35  0  0  0  0  0  0  0  0999 V2000
    2.6620   -1.5105   -2.5461 C   0  0  0  0  0
    2.7515   -0.3275   -1.5763 C   0  0  0  0  0
    1.6306    0.7067   -1.8323 C   0  0  0  0  0
    1.6680    1.3174   -3.2415 C   0  0  0  0  0
    0.6321    2.3959   -3.4148 C   0  0  0  0  0
    0.7319    3.5004   -4.1811 C   0  0  0  0  0
    1.9136    3.8492   -5.0442 C   0  0  0  0  0
   -0.3991    4.4931   -4.2523 C   0  0  0  0  0
    2.6903   -0.7957   -0.1069 C   0  0  0  0  0
    3.8639   -1.6833    0.3050 C   0  0  0  0  0
    3.7656   -1.9496    1.7059 O   0  0  0  0  0
    4.8540   -2.7498    2.1557 C   0  0  0  0  0
    4.6603   -3.0594    3.6208 C   0  0  0  0  0
    4.9616   -4.1368    4.1336 O   0  0  0  0  0
    3.4582   -2.2388   -2.3680 H   0  0  0  0  0
    2.7744   -1.1850   -3.5844 H   0  0  0  0  0
    1.7007   -2.0263   -2.4518 H   0  0  0  0  0
    3.7166    0.1710   -1.7354 H   0  0  0  0  0
    1.7192    1.5149   -1.0940 H   0  0  0  0  0
    0.6532    0.2355   -1.6638 H   0  0  0  0  0
    1.4618    0.5425   -3.9872 H   0  0  0  0  0
    2.6755    1.7045   -3.4236 H   0  0  0  0  0
   -0.2962    2.2340   -2.8663 H   0  0  0  0  0
    2.6713    3.0630   -5.0811 H   0  0  0  0  0
    2.3925    4.7623   -4.6764 H   0  0  0  0  0
    1.5869    4.0227   -6.0753 H   0  0  0  0  0
   -1.2385    4.2151   -3.6064 H   0  0  0  0  0
   -0.7778    4.5628   -5.2775 H   0  0  0  0  0
   -0.0538    5.4842   -3.9406 H   0  0  0  0  0
    1.7501   -1.3292    0.0845 H   0  0  0  0  0
    2.6702    0.0783    0.5574 H   0  0  0  0  0
    4.8121   -1.1748    0.0973 H   0  0  0  0  0
    3.8393   -2.6353   -0.2343 H   0  0  0  0  0
    5.7909   -2.1956    2.0459 H   0  0  0  0  0
    4.8958   -3.6900    1.5972 H   0  0  0  0  0
    4.3243   -2.2131    4.2447 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  9  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
M  END

>  <Chemical Name>
Citronellyloxyacetaldehyde

>  <PubChem CID>
61401

>  <Formula>
C12H22O2

>  <Molecular Weight>
198.306000

>  <IUPAC Name>
2-(3,7-dimethyloct-6-enoxy)acetaldehyde

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3

>  <InChI Key>
LMETVDMCIJNNKH-UHFFFAOYSA-N

