Sign In Join Free

Products Information

isobutyl (Z)-but-2-enoate
isobutyl (Z)-but-2-enoate ID: AN-21518
CAS:589-66-2
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O(CC(C)C)C(=O)/C=C\C	6435824
FORMULA: C8H14O2
MASS: 142.1956
EXACT MASS: 142.0993797
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    1.7321     3.0000     0.0000 
   C   4    1.0000     2.0000     1.0001     0.0000 
   C   5    2.6458     3.6055     1.0000     1.7321     0.0000 
   C   6    2.0000     3.6056     1.0000     1.7321     1.7320     0.0000 
   C   7    1.0000     1.0000     2.6458     1.7320     3.4641     3.0000 
   C   8    1.7320     1.7320     3.4641     2.6457     4.3589     3.6055 
   C   9    2.6458     2.0000     4.3590     3.4641     5.1962     4.5826 
   C  10    3.0000     1.7321     4.5826     3.6055     5.2915     5.0001 
   H  11    1.2347     2.7430     0.6201     0.8743     1.6200     0.8743 
   H  12    1.5968     2.1944     1.0812     0.6200     1.4155     2.0295 
   H  13    1.0812     1.4332     1.5968     0.6199     2.1829     2.3451 
   H  14    2.9083     4.0750     1.1766     2.1115     0.6200     1.5200 
   H  15    3.2380     4.0601     1.6199     2.2901     0.6200     2.2900 
   H  16    2.5121     3.1879     1.1766     1.5201     0.6200     2.1114 
   H  17    1.4956     3.1879     1.1766     1.5201     2.1114     0.6200 
   H  18    2.3716     4.0601     1.6200     2.2901     2.2901     0.6200 
   H  19    2.5559     4.0751     1.1766     2.1115     1.5200     0.6200 
   H  20    1.8396     2.2901     3.5191     2.8291     4.4726     3.4849 
   H  21    3.1408     2.6200     4.8708     4.0130     5.7415     5.0105 
   H  22    2.4825     1.1121     4.0019     3.0148     4.6842     4.4739 
   H  23    3.3533     1.8397     4.8213     3.8242     5.4429     5.3371 
   H  24    3.5505     2.3521     5.1725     4.2047     5.9015     5.5457 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7321     1.0001     0.0000 
   C  10    2.0000     1.7321     1.0000     0.0000 
   H  11    2.2146     2.9435     3.8787     4.2029     0.0000 
   H  12    2.1829     3.1512     3.8918     3.8982     1.2868     0.0000 
   H  13    1.4155     2.4059     3.1022     3.1102     1.4766     0.7971 
   H  14    3.8121     4.6402     5.5323     5.7167     1.7346     1.9300 
   H  15    4.0130     4.9339     5.7415     5.7745     2.2400     1.8777 
   H  16    3.1995     4.1517     4.9156     4.9081     1.7346     1.0254 
   H  17    2.4825     3.0148     4.0019     4.4739     0.6950     1.9808 
   H  18    3.3533     3.8242     4.8213     5.3371     1.4158     2.6367 
   H  19    3.5505     4.2047     5.1725     5.5457     1.3471     2.2545 
   H  20    1.4158     0.6200     1.4158     2.2901     2.9435     3.3946 
   H  21    2.2901     1.4158     0.6200     1.4158     4.3589     4.4691 
   H  22    1.4956     1.5201     1.1766     0.6200     3.6531     3.2849 
   H  23    2.3716     2.2901     1.6200     0.6200     4.5048     4.0289 
   H  24    2.5559     2.1115     1.1766     0.6200     4.7700     4.5134 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.6420     0.0000 
   H  15    2.6726     0.8768     0.0000 
   H  16    1.8217     1.2399     0.8768     0.0000 
   H  17    2.0774     2.0379     2.7144     2.3520     0.0000 
   H  18    2.8866     1.9721     2.8059     2.7145     0.8768     0.0000 
   H  19    2.7298     1.1121     1.9721     2.0379     1.2400     0.8768 
   H  20    2.7169     4.6766     5.0727     4.3482     2.8694     3.6055 
   H  21    3.6870     6.0474     6.3006     5.4888     4.4107     5.1928 
   H  22    2.5013     5.1222     5.1594     4.2913     3.9748     4.8477 
   H  23    3.2725     5.9136     5.8809     5.0048     4.8477     5.7217 
   H  24    3.7228     6.3160     6.3905     5.5256     5.0001     5.8514 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.1017     0.0000 
   H  21    5.6147     1.6200     0.0000 
   H  22    5.0001     2.1342     1.7477     0.0000 
   H  23    5.8514     2.8736     2.0033     0.8768     0.0000 
   H  24    6.1055     2.5890     1.3126     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.4613071755
   O   2   -0.2456355559
   C   3   -0.0123309560
   C   4    0.0950728580
   C   5   -0.0595776997
   C   6   -0.0595776997
   C   7    0.3316298290
   C   8    0.0183219376
   C   9   -0.0803633542
   C  10   -0.0463095432
   H  11    0.0328162187
   H  12    0.0699986273
   H  13    0.0699986273
   H  14    0.0233379019
   H  15    0.0233379019
   H  16    0.0233379019
   H  17    0.0233379019
   H  18    0.0233379019
   H  19    0.0233379019
   H  20    0.0685475114
   H  21    0.0571422686
   H  22    0.0271822317
   H  23    0.0271822317
   H  24    0.0271822317


BOND ANGLES
   4    1    7   C3   O3   C2    119.999
   4    3    5   C3   C3   C3    120.001
   4    3    6   C3   C3   C3    119.998
   4    3   11   C3   C3   HC     59.995
   5    3    6   C3   C3   C3    120.001
   5    3   11   C3   C3   HC    179.974
   6    3   11   C3   C3   HC     60.003
   1    4    3   O3   C3   C3    120.001
   1    4   12   O3   C3   HC    160.009
   1    4   13   O3   C3   HC     80.000
   3    4   12   C3   C3   HC     79.990
   3    4   13   C3   C3   HC    159.999
  12    4   13   HC   C3   HC     80.009
   3    5   14   C3   C3   HC     90.001
   3    5   15   C3   C3   HC    179.974
   3    5   16   C3   C3   HC     89.999
  14    5   15   HC   C3   HC     90.000
  14    5   16   HC   C3   HC    179.974
  15    5   16   HC   C3   HC     90.000
   3    6   17   C3   C3   HC     90.000
   3    6   18   C3   C3   HC    179.974
   3    6   19   C3   C3   HC     90.000
  17    6   18   HC   C3   HC     90.000
  17    6   19   HC   C3   HC    179.974
  18    6   19   HC   C3   HC     90.000
   1    7    2   O3   C2   O2    120.001
   1    7    8   O3   C2   C2    119.999
   2    7    8   O2   C2   C2    120.001
   7    8    9   C2   C2   C2    120.001
   7    8   20   C2   C2   HC    120.001
   9    8   20   C2   C2   HC    119.998
   8    9   10   C2   C2   C3    119.998
   8    9   21   C2   C2   HC    120.000
  10    9   21   C3   C2   HC    120.002
   9   10   22   C2   C3   HC     90.000
   9   10   23   C2   C3   HC    179.974
   9   10   24   C2   C3   HC     90.000
  22   10   23   HC   C3   HC     90.000
  22   10   24   HC   C3   HC    179.974
  23   10   24   HC   C3   HC     90.000


TORSION ANGLES
   7    1    4    3    179.974
   7    1    4   12      0.026
   7    1    4   13      0.026
   4    1    7    2      0.026
   4    1    7    8    179.974
   5    3    4    1    179.974
   5    3    4   12      0.026
   5    3    4   13      0.026
   6    3    4    1      0.026
   6    3    4   12    179.974
   6    3    4   13    179.974
  11    3    4    1      0.026
  11    3    4   12    179.974
  11    3    4   13    179.974
   4    3    5   14    179.974
   4    3    5   15      0.026
   4    3    5   16      0.026
   6    3    5   14      0.026
   6    3    5   15    179.974
   6    3    5   16    179.974
  11    3    5   14    179.974
  11    3    5   15      0.026
  11    3    5   16      0.026
   4    3    6   17      0.026
   4    3    6   18    180.000
   4    3    6   19    179.974
   5    3    6   17    179.974
   5    3    6   18    180.000
   5    3    6   19      0.026
  11    3    6   17      0.026
  11    3    6   18    180.000
  11    3    6   19    179.974
   1    7    8    9    179.974
   1    7    8   20      0.026
   2    7    8    9      0.026
   2    7    8   20    179.974
   7    8    9   10      0.026
   7    8    9   21    179.974
  20    8    9   10    179.974
  20    8    9   21      0.026
   8    9   10   22      0.026
   8    9   10   23    180.000
   8    9   10   24    179.974
  21    9   10   22    179.974
  21    9   10   23    180.000
  21    9   10   24      0.026