Sign In Join Free

Products Information

2-methylpropanal
2-methylpropanal ID: AN-23962
CAS:78-84-2
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O=CC(C)C	6561
FORMULA: C4H8O
MASS: 72.1057
EXACT MASS: 72.0575149
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.7321     0.0000 
   C   3    2.6458     1.0000     0.0000 
   C   4    2.0000     1.0000     1.7320     0.0000 
   C   5    1.0001     1.0000     1.7320     1.7320     0.0000 
   H   6    1.8397     0.6200     0.8743     1.6200     0.8743     0.0000 
   H   7    2.5121     1.1766     0.6200     2.1114     1.5200     0.6949 
   H   8    3.2380     1.6199     0.6200     2.2900     2.2900     1.4157 
   H   9    2.9083     1.1766     0.6200     1.5200     2.1114     1.3470 
   H  10    2.5559     1.1766     1.5200     0.6200     2.1114     1.7346 
   H  11    2.3716     1.6200     2.2901     0.6200     2.2901     2.2400 
   H  12    1.4956     1.1766     2.1114     0.6200     1.5200     1.7346 
   H  13    1.4158     1.4158     1.8396     2.2901     0.6200     1.0000 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.8768     0.0000 
   H   9    1.2399     0.8768     0.0000 
   H  10    2.0379     1.9721     1.1121     0.0000 
   H  11    2.7145     2.8059     1.9721     0.8768     0.0000 
   H  12    2.3520     2.7144     2.0379     1.2400     0.8768     0.0000 
   H  13    1.4244     2.2900     2.3470     2.5889     2.8736     2.1342 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
   O   1   -0.3007605101
   C   2    0.0088333325
   C   3   -0.0562212691
   C   4   -0.0562212691
   C   5    0.1228427098
   H   6    0.0369025726
   H   7    0.0236233299
   H   8    0.0236233299
   H   9    0.0236233299
   H  10    0.0236233299
   H  11    0.0236233299
   H  12    0.0236233299
   H  13    0.1028844545


BOND ANGLES
   3    2    4   C3   C3   C3    120.001
   3    2    5   C3   C3   C2    119.999
   3    2    6   C3   C3   HC     59.999
   4    2    5   C3   C3   C2    120.001
   4    2    6   C3   C3   HC    179.974
   5    2    6   C2   C3   HC     59.999
   2    3    7   C3   C3   HC     89.999
   2    3    8   C3   C3   HC    179.974
   2    3    9   C3   C3   HC     90.001
   7    3    8   HC   C3   HC     90.000
   7    3    9   HC   C3   HC    179.974
   8    3    9   HC   C3   HC     90.000
   2    4   10   C3   C3   HC     90.000
   2    4   11   C3   C3   HC    179.974
   2    4   12   C3   C3   HC     90.000
  10    4   11   HC   C3   HC     90.000
  10    4   12   HC   C3   HC    179.974
  11    4   12   HC   C3   HC     90.000
   1    5    2   O2   C2   C3    120.001
   1    5   13   O2   C2   HC    119.998
   2    5   13   C3   C2   HC    120.001


TORSION ANGLES
   4    2    3    7    179.974
   4    2    3    8    179.974
   4    2    3    9      0.026
   5    2    3    7      0.026
   5    2    3    8      0.026
   5    2    3    9    179.974
   6    2    3    7      0.026
   6    2    3    8      0.026
   6    2    3    9    179.974
   3    2    4   10      0.026
   3    2    4   11    180.000
   3    2    4   12    179.974
   5    2    4   10    179.974
   5    2    4   11    180.000
   5    2    4   12      0.026
   6    2    4   10    180.000
   6    2    4   11    180.000
   6    2    4   12    180.000
   3    2    5    1    179.974
   3    2    5   13      0.026
   4    2    5    1      0.026
   4    2    5   13    179.974
   6    2    5    1    179.974
   6    2    5   13      0.026