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Methyl 3-methyl-2-butenoate
Methyl 3-methyl-2-butenoate ID: API-42815
CAS:924-50-5
Supplier:APIchem

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SMILES:O(C(=O)C=C(C)C)C	ChemMol.com
FORMULA: C6H10O2
MASS: 114.1424
EXACT MASS: 114.0680796
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   C   3    2.6458     2.0000     0.0000 
   C   4    3.4641     3.0000     1.0000     0.0000 
   C   5    3.0000     1.7321     1.0000     1.7320     0.0000 
   C   6    1.7321     1.7321     1.0000     1.7320     1.7320     0.0000 
   C   7    1.0000     1.0000     1.7321     2.6458     2.0000     1.0001 
   C   8    1.0000     2.0000     3.4641     4.3589     3.6055     2.6458 
   H   9    2.4825     1.1121     1.1766     2.1114     0.6200     1.5200 
   H  10    3.3533     1.8397     1.6200     2.2901     0.6200     2.2901 
   H  11    3.5505     2.3521     1.1766     1.5200     0.6200     2.1114 
   H  12    3.8121     3.0634     1.1766     0.6200     1.5200     2.1114 
   H  13    4.0131     3.6201     1.6200     0.6201     2.2901     2.2901 
   H  14    3.1995     3.0634     1.1766     0.6200     2.1114     1.5200 
   H  15    1.8397     2.2901     1.4158     1.8396     2.2901     0.6200 
   H  16    1.1766     2.5557     3.8121     4.6402     4.0750     2.9083 
   H  17    1.6199     2.3715     4.0130     4.9339     4.0601     3.2380 
   H  18    1.1766     1.4955     3.1995     4.1517     3.1879     2.5121 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   H   9    1.4956     3.0148     0.0000 
   H  10    2.3716     3.8242     0.8768     0.0000 
   H  11    2.5559     4.2047     1.2400     0.8768     0.0000 
   H  12    2.9083     4.6402     2.0379     1.9721     1.1121     0.0000 
   H  13    3.2380     4.9340     2.7145     2.8059     1.9721     0.8768 
   H  14    2.5121     4.1517     2.3520     2.7145     2.0379     1.2399 
   H  15    1.4158     2.8292     2.1342     2.8736     2.5889     2.3470 
   H  16    2.1114     0.6200     3.5086     4.3470     4.6551     4.9832 
   H  17    2.2900     0.6200     3.4507     4.2100     4.6722     5.1842 
   H  18    1.5200     0.6200     2.5761     3.3349     3.8024     4.3589 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8769     0.0000 
   H  15    2.2901     1.4244     0.0000 
   H  16    5.1843     4.3589     2.9660     0.0000 
   H  17    5.5188     4.7519     3.4457     0.8768     0.0000 
   H  18    4.7520     4.0301     2.8250     1.2399     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.4648551614
   O   2   -0.2456360861
   C   3   -0.0689689711
   C   4   -0.0435380659
   C   5   -0.0435380659
   C   6    0.0212073038
   C   7    0.3316135180
   C   8    0.0819758441
   H   9    0.0274388896
   H  10    0.0274388896
   H  11    0.0274388896
   H  12    0.0274388896
   H  13    0.0274388896
   H  14    0.0274388896
   H  15    0.0688128699
   H  16    0.0660978257
   H  17    0.0660978257
   H  18    0.0660978257


BOND ANGLES
   7    1    8   C2   O3   C3    119.999
   4    3    5   C3   C2   C3    120.001
   4    3    6   C3   C2   C2    119.999
   5    3    6   C3   C2   C2    120.001
   3    4   12   C2   C3   HC     90.001
   3    4   13   C2   C3   HC    179.974
   3    4   14   C2   C3   HC     89.999
  12    4   13   HC   C3   HC     89.995
  12    4   14   HC   C3   HC    179.974
  13    4   14   HC   C3   HC     90.005
   3    5    9   C2   C3   HC     90.000
   3    5   10   C2   C3   HC    179.974
   3    5   11   C2   C3   HC     90.000
   9    5   10   HC   C3   HC     90.000
   9    5   11   HC   C3   HC    179.974
  10    5   11   HC   C3   HC     90.000
   3    6    7   C2   C2   C2    120.001
   3    6   15   C2   C2   HC    120.001
   7    6   15   C2   C2   HC    119.998
   1    7    2   O3   C2   O2    120.001
   1    7    6   O3   C2   C2    120.001
   2    7    6   O2   C2   C2    119.998
   1    8   16   O3   C3   HC     90.001
   1    8   17   O3   C3   HC    179.974
   1    8   18   O3   C3   HC     89.999
  16    8   17   HC   C3   HC     90.000
  16    8   18   HC   C3   HC    179.974
  17    8   18   HC   C3   HC     90.000


TORSION ANGLES
   8    1    7    2      0.026
   8    1    7    6    179.974
   7    1    8   16    179.974
   7    1    8   17      0.026
   7    1    8   18      0.026
   5    3    4   12      0.026
   5    3    4   13      0.026
   5    3    4   14    179.974
   6    3    4   12    179.974
   6    3    4   13    179.974
   6    3    4   14      0.026
   4    3    5    9    179.974
   4    3    5   10    180.000
   4    3    5   11      0.026
   6    3    5    9      0.026
   6    3    5   10    180.000
   6    3    5   11    179.974
   4    3    6    7    179.974
   4    3    6   15      0.026
   5    3    6    7      0.026
   5    3    6   15    179.974
   3    6    7    1    179.974
   3    6    7    2      0.026
  15    6    7    1      0.026
  15    6    7    2    179.974