
 80-54-6

 35 35  0  0  0  0  0  0  0  0999 V2000
    3.4622   -1.6677    1.1332 C   0  0  0  0  0
    4.0807   -1.4685   -0.2496 C   0  0  0  0  0
    3.0530   -1.5857   -1.3858 C   0  0  0  0  0
    2.3883   -2.9379   -1.4895 C   0  0  0  0  0
    3.1301   -4.0919   -1.7513 C   0  0  0  0  0
    2.4981   -5.3362   -1.8559 C   0  0  0  0  0
    1.1038   -5.4710   -1.7154 C   0  0  0  0  0
    0.3721   -4.3012   -1.4602 C   0  0  0  0  0
    1.0026   -3.0556   -1.3497 C   0  0  0  0  0
    0.4420   -6.8535   -1.8483 C   0  0  0  0  0
   -1.0959   -6.8271   -1.6936 C   0  0  0  0  0
    0.7483   -7.4467   -3.2407 C   0  0  0  0  0
    0.9947   -7.7989   -0.7606 C   0  0  0  0  0
    4.7522   -0.1091   -0.2773 C   0  0  0  0  0
    4.5088    0.7744   -1.0937 O   0  0  0  0  0
    4.2033   -1.4974    1.9213 H   0  0  0  0  0
    3.0793   -2.6851    1.2555 H   0  0  0  0  0
    2.6377   -0.9669    1.3023 H   0  0  0  0  0
    4.8816   -2.2056   -0.3886 H   0  0  0  0  0
    3.5367   -1.3782   -2.3499 H   0  0  0  0  0
    2.2894   -0.8051   -1.2687 H   0  0  0  0  0
    4.2078   -4.0375   -1.8849 H   0  0  0  0  0
    3.1185   -6.2068   -2.0579 H   0  0  0  0  0
   -0.7080   -4.3221   -1.3446 H   0  0  0  0  0
    0.3927   -2.1753   -1.1577 H   0  0  0  0  0
   -1.3964   -6.4525   -0.7081 H   0  0  0  0  0
   -1.5209   -7.8328   -1.7983 H   0  0  0  0  0
   -1.5673   -6.1973   -2.4571 H   0  0  0  0  0
    1.8204   -7.6112   -3.3948 H   0  0  0  0  0
    0.3994   -6.7806   -4.0388 H   0  0  0  0  0
    0.2538   -8.4158   -3.3752 H   0  0  0  0  0
    2.0731   -7.9625   -0.8635 H   0  0  0  0  0
    0.5145   -8.7831   -0.8110 H   0  0  0  0  0
    0.8178   -7.3926    0.2424 H   0  0  0  0  0
    5.5322    0.0465    0.4886 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  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 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 26  1  0  0  0
 11 27  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 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
M  END

>  <Chemical Name>
80-54-6

>  <PubChem CID>
228987

>  <Formula>
C14H20O

>  <Molecular Weight>
204.313000

>  <IUPAC Name>
3-(4-tert-butylphenyl)-2-methylpropanal

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O

>  <Isomeric SMILES>
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O

>  <InChI Std. ID>
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3

>  <InChI Key>
SDQFDHOLCGWZPU-UHFFFAOYSA-N

