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Methyl propiolate
Methyl propiolate ID: API-42805
CAS:922-67-8
Supplier:APIchem

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SMILES:O(C)C(=O)C#C	ChemMol.com
FORMULA: C4H4O2
MASS: 84.0734
EXACT MASS: 84.0211294
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    1.0000     2.0000     0.0000 
   C   4    1.0000     1.0000     1.7320     0.0000 
   C   5    1.7321     1.7321     2.6458     1.0001     0.0000 
   C   6    2.6458     2.6458     3.6055     2.0000     1.0000     0.0000 
   H   7    1.1766     2.5557     0.6200     2.1114     2.9083     3.8024 
   H   8    1.6199     2.3715     0.6200     2.2900     3.2380     4.2100 
   H   9    1.1766     1.4955     0.6200     1.5200     2.5121     3.5086 
   H  10    3.2380     3.2380     4.2100     2.6200     1.6199     0.6200 

              H   7      H   8      H   9      H  10
              --------------------------------------------
   H   7    0.0000 
   H   8    0.8768     0.0000 
   H   9    1.2399     0.8768     0.0000 
   H  10    4.3798     4.8184     4.1273     0.0000 



ATOMIC CHARGES
   O   1   -0.4586069755
   O   2   -0.2350121297
   C   3    0.0826090179
   C   4    0.3847402298
   C   5    0.0122163036
   C   6   -0.1076549577
   H   7    0.0661182603
   H   8    0.0661182603
   H   9    0.0661182603
   H  10    0.1233537308


BOND ANGLES
   3    1    4   C3   O3   C2    119.999
   1    3    7   O3   C3   HC     90.001
   1    3    8   O3   C3   HC    179.974
   1    3    9   O3   C3   HC     89.999
   7    3    8   HC   C3   HC     90.000
   7    3    9   HC   C3   HC    179.974
   8    3    9   HC   C3   HC     90.000
   1    4    2   O3   C2   O2    120.001
   1    4    5   O3   C2   C1    120.001
   2    4    5   O2   C2   C1    119.998
   4    5    6   C2   C1   C1    179.974
   5    6   10   C1   C1   HC    179.974


TORSION ANGLES
   4    1    3    7    179.974
   4    1    3    8      0.026
   4    1    3    9      0.026
   3    1    4    2      0.026
   3    1    4    5    179.974
   1    4    5    6      0.026
   2    4    5    6    179.974
   4    5    6   10      0.026