
 103-95-7

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.7354   -0.9779   -1.1473 C   0  0  0  0  0
    2.4565   -0.1747    0.1257 C   0  0  0  0  0
    3.0499   -0.8706    1.3523 C   0  0  0  0  0
    2.9465    1.2573    0.0066 C   0  0  0  0  0
    2.0354    2.3147    0.1276 C   0  0  0  0  0
    2.4580    3.6409    0.0084 C   0  0  0  0  0
    3.8028    3.9423   -0.2361 C   0  0  0  0  0
    4.7207    2.8905   -0.3353 C   0  0  0  0  0
    4.2962    1.5631   -0.2192 C   0  0  0  0  0
    4.2394    5.3804   -0.3914 C   0  0  0  0  0
    4.8094    5.7137   -1.7786 C   0  0  0  0  0
    3.8172    5.4695   -2.9131 C   0  0  0  0  0
    5.2452    7.1662   -1.8372 C   0  0  0  0  0
    4.8899    8.0316   -1.0453 O   0  0  0  0  0
    2.2982   -0.4864   -2.0237 H   0  0  0  0  0
    2.2984   -1.9797   -1.0729 H   0  0  0  0  0
    3.8087   -1.0970   -1.3314 H   0  0  0  0  0
    1.3665   -0.1601    0.2595 H   0  0  0  0  0
    4.1401   -0.9553    1.2884 H   0  0  0  0  0
    2.6424   -1.8822    1.4560 H   0  0  0  0  0
    2.8110   -0.3181    2.2680 H   0  0  0  0  0
    0.9824    2.1161    0.3146 H   0  0  0  0  0
    1.7237    4.4380    0.1042 H   0  0  0  0  0
    5.7754    3.0927   -0.5063 H   0  0  0  0  0
    5.0333    0.7682   -0.3082 H   0  0  0  0  0
    4.9919    5.5935    0.3800 H   0  0  0  0  0
    3.3962    6.0475   -0.1675 H   0  0  0  0  0
    5.7104    5.1162   -1.9578 H   0  0  0  0  0
    2.8836    6.0185   -2.7476 H   0  0  0  0  0
    3.5767    4.4063   -3.0114 H   0  0  0  0  0
    4.2285    5.8039   -3.8721 H   0  0  0  0  0
    5.9082    7.4213   -2.6820 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  4  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
M  END

>  <Chemical Name>
103-95-7

>  <PubChem CID>
517827

>  <Formula>
C13H18O

>  <Molecular Weight>
190.286000

>  <IUPAC Name>
2-methyl-3-(4-propan-2-ylphenyl)propanal

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)CC(C)C=O

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)CC(C)C=O

>  <InChI Std. ID>
InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3

>  <InChI Key>
ZFNVDHOSLNRHNN-UHFFFAOYSA-N

