Sign In Join Free

Products Information

3-((dimethylamino)methyl)but-3-en-2-one
3-((dimethylamino)methyl)but-3-en-2-one ID: B187264
CAS:32778-35-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:C(=C)(C(=O)C)CN(C)C	
FORMULA: C7H13NO
MASS: 127.1842
EXACT MASS: 127.0997140
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7504     0.0000 
   C   3    0.7468     1.2958     0.0000 
   C   4    0.7500     1.2993     1.2972     0.0000 
   O   5    1.3024     0.7583     1.4942     1.9896     0.0000 
   N   6    1.2958     1.9824     0.7525     1.4951     2.2467     0.0000 
   C   7    1.3000     0.7463     1.9801     1.5050     1.3035     2.5958 
   C   8    1.9808     2.5958     1.3000     2.2455     2.6975     0.7504 
   C   9    1.4993     2.2497     1.3029     1.2958     2.7049     0.7500 

              C   7      C   8      C   9
              ---------------------------------
   C   7    0.0000 
   C   8    3.2660     0.0000 
   C   9    2.7055     1.2993     0.0000 



ATOMIC CHARGES
   C   1    0.0285712633
   C   2    0.1708700749
   C   3    0.1020722111
   C   4   -0.0002720924
   O   5   -0.2916147529
   N   6   -0.2664450126
   C   7    0.0769578917
   C   8    0.0899302084
   C   9    0.0899302084


BOND ANGLES
   2    1    3   C2   C2   C3    119.876
   2    1    4   C2   C2   C2    119.982
   3    1    4   C3   C2   C2    120.143
   1    2    5   C2   C2   O2    119.355
   1    2    7   C2   C2   C3    120.589
   5    2    7   O2   C2   C3    120.057
   1    3    6   C2   C3   N3    119.599
   3    6    8   C3   N3   C3    119.760
   3    6    9   C3   N3   C3    120.259
   8    6    9   C3   N3   C3    119.982


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