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2-methylpropan-1-ol
2-methylpropan-1-ol ID: AN-42121
CAS:78-83-1
Supplier:AN PharmaTech Co Ltd

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SMILES:OCC(C)C	6560
FORMULA: C4H10O
MASS: 74.1216
EXACT MASS: 74.0731649
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    1.0001     1.0000     0.0000 
   C   4    2.6458     1.0000     1.7320     0.0000 
   C   5    2.0000     1.0000     1.7320     1.7320     0.0000 
   H   6    1.8397     0.6200     0.8743     0.8743     1.6200     0.0000 
   H   7    1.0813     1.5968     0.6201     2.1829     2.3452     1.3135 
   H   8    1.5968     1.0813     0.6200     1.4156     2.0296     0.5870 
   H   9    2.5121     1.1766     1.5200     0.6200     2.1114     0.6949 
   H  10    3.2380     1.6199     2.2900     0.6200     2.2900     1.4157 
   H  11    2.9083     1.1766     2.1114     0.6200     1.5200     1.3470 
   H  12    2.5559     1.1766     2.1114     1.5200     0.6200     1.7346 
   H  13    2.3716     1.6200     2.2901     2.2901     0.6200     2.2400 
   H  14    1.4956     1.1766     1.5200     2.1114     0.6200     1.7346 
   H  15    0.6200     2.2901     1.4158     3.1408     2.6200     2.2901 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.7971     0.0000 
   H   9    1.8217     1.0254     0.0000 
   H  10    2.6726     1.8777     0.8768     0.0000 
   H  11    2.6421     1.9300     1.2399     0.8768     0.0000 
   H  12    2.7299     2.2546     2.0379     1.9721     1.1121     0.0000 
   H  13    2.8867     2.6368     2.7145     2.8059     1.9721     0.8768 
   H  14    2.0775     1.9809     2.3520     2.7144     2.0379     1.2400 
   H  15    1.2046     1.9203     2.9170     3.7058     3.4624     3.1721 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    2.9788     2.1060     0.0000 



ATOMIC CHARGES
   O   1   -0.3947524582
   C   2   -0.0234774912
   C   3    0.0465199782
   C   4   -0.0605869233
   C   5   -0.0605869233
   H   6    0.0317474167
   H   7    0.0559542395
   H   8    0.0559542395
   H   9    0.0233035200
   H  10    0.0233035200
   H  11    0.0233035200
   H  12    0.0233035200
   H  13    0.0233035200
   H  14    0.0233035200
   H  15    0.2094068023


BOND ANGLES
   3    1   15   C3   O3   HO    120.000
   3    2    4   C3   C3   C3    119.999
   3    2    5   C3   C3   C3    120.001
   3    2    6   C3   C3   HC     59.999
   4    2    5   C3   C3   C3    120.001
   4    2    6   C3   C3   HC     59.999
   5    2    6   C3   C3   HC    179.974
   1    3    2   O3   C3   C3    120.001
   1    3    7   O3   C3   HC     79.996
   1    3    8   O3   C3   HC    159.993
   2    3    7   C3   C3   HC    160.003
   2    3    8   C3   C3   HC     80.006
   7    3    8   HC   C3   HC     79.997
   2    4    9   C3   C3   HC     89.999
   2    4   10   C3   C3   HC    179.974
   2    4   11   C3   C3   HC     90.001
   9    4   10   HC   C3   HC     90.000
   9    4   11   HC   C3   HC    179.974
  10    4   11   HC   C3   HC     90.000
   2    5   12   C3   C3   HC     90.000
   2    5   13   C3   C3   HC    179.974
   2    5   14   C3   C3   HC     90.000
  12    5   13   HC   C3   HC     90.000
  12    5   14   HC   C3   HC    179.974
  13    5   14   HC   C3   HC     90.000


TORSION ANGLES
  15    1    3    2    179.974
  15    1    3    7      0.026
  15    1    3    8      0.026
   4    2    3    1    179.974
   4    2    3    7      0.026
   4    2    3    8      0.026
   5    2    3    1      0.026
   5    2    3    7    179.974
   5    2    3    8    179.974
   6    2    3    1    179.974
   6    2    3    7      0.026
   6    2    3    8      0.026
   3    2    4    9      0.026
   3    2    4   10      0.026
   3    2    4   11    179.974
   5    2    4    9    179.974
   5    2    4   10    179.974
   5    2    4   11      0.026
   6    2    4    9      0.026
   6    2    4   10      0.026
   6    2    4   11    179.974
   3    2    5   12    179.974
   3    2    5   13    180.000
   3    2    5   14      0.026
   4    2    5   12      0.026
   4    2    5   13    180.000
   4    2    5   14    179.974
   6    2    5   12    180.000
   6    2    5   13    180.000
   6    2    5   14    180.000