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Dihydromyrcene
Dihydromyrcene ID: API-45742
CAS:2436-90-0
Supplier:APIchem

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SMILES:C(CCC=C(C)C)(C)C=C	ChemMol.com
FORMULA: C10H18
MASS: 138.2499
EXACT MASS: 138.1408506
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0001     0.0000 
   C   3    1.7321     1.0000     0.0000 
   C   4    1.0000     1.7321     2.0000     0.0000 
   C   5    2.6458     1.7320     1.0000     3.0000     0.0000 
   C   6    1.0000     1.7321     2.6458     1.7320     3.4641     0.0000 
   C   7    3.4642     2.6458     1.7321     3.6056     1.0001     4.3590 
   C   8    4.3590     3.4641     2.6458     4.5826     1.7321     5.1962 
   C   9    3.6056     3.0000     2.0000     3.4642     1.7321     4.5826 
   C  10    1.7320     2.6458     3.4641     2.0000     4.3589     1.0000 
   H  11    1.5968     0.6200     1.0813     2.3452     1.4156     2.1829 
   H  12    1.0813     0.6200     1.5967     2.0296     2.1828     1.4157 
   H  13    0.8501     0.9341     1.0828     0.9341     2.0790     1.8500 
   H  14    1.4156     1.0812     0.6199     1.4333     1.5967     2.4060 
   H  15    2.1829     1.5967     0.6199     2.1944     1.0812     3.1512 
   H  16    1.1766     2.1115     2.5559     0.6200     3.5505     1.5200 
   H  17    1.6200     2.2901     2.3716     0.6200     3.3533     2.2901 
   H  18    1.1766     1.5201     1.4956     0.6200     2.4825     2.1114 
   H  19    2.8292     1.8396     1.4158     3.3533     0.6200     3.5191 
   H  20    1.4158     1.8397     2.8292     2.2901     3.5191     0.6200 
   H  21    3.0149     2.4825     1.4956     2.8442     1.5201     4.0019 
   H  22    3.8243     3.3533     2.3716     3.5192     2.2901     4.8213 
   H  23    4.2048     3.5505     2.5559     4.0842     2.1115     5.1725 
   H  24    4.6403     3.8121     2.9083     4.7391     2.1115     5.5323 
   H  25    4.9340     4.0130     3.2380     5.1928     2.2901     5.7415 
   H  26    4.1518     3.1995     2.5121     4.5068     1.5201     4.9156 
   H  27    2.2900     3.1408     4.0130     2.6199     4.8707     1.4157 
   H  28    1.8396     2.8292     3.5191     1.7732     4.4726     1.4158 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    5.1962     6.0828     5.2915     0.0000 
   H  11    2.4060     3.1022     2.9562     3.1512     0.0000 
   H  12    3.1512     3.8917     3.5889     2.4060     0.7970     0.0000 
   H  13    2.7609     3.7111     2.7879     2.5045     1.4964     1.4255 
   H  14    2.1829     3.1512     2.1944     3.1022     1.4515     1.6888 
   H  15    1.4156     2.4060     1.4333     3.8917     1.6888     2.2063 
   H  16    4.2048     5.1725     4.0842     1.4955     2.7299     2.2547 
   H  17    3.8243     4.8213     3.5192     2.3715     2.8867     2.6368 
   H  18    3.0149     4.0019     2.8442     2.5558     2.0775     1.9809 
   H  19    1.4158     1.8397     2.2901     4.4726     1.3414     2.1354 
   H  20    4.4727     5.2331     4.8213     1.4158     2.1355     1.3415 
   H  21    1.1766     2.1114     0.6200     4.6842     2.5290     3.0901 
   H  22    1.6200     2.2901     0.6200     5.4429     3.4018     3.9640 
   H  23    1.1766     1.5200     0.6200     5.9015     3.4425     4.1207 
   H  24    1.1766     0.6200     1.5200     6.3723     3.5240     4.2935 
   H  25    1.6199     0.6200     2.2900     6.6486     3.6063     4.4026 
   H  26    1.1766     0.6200     2.1114     5.8449     2.7563     3.5531 
   H  27    5.7415     6.6018     5.8809     0.6200     3.5955     2.8161 
   H  28    5.2331     6.1648     5.2101     0.6200     3.3946     2.7170 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.5995     0.0000 
   H  15    1.3953     0.7970     0.0000 
   H  16    1.4731     2.0229     2.8003     0.0000 
   H  17    1.4036     1.7578     2.4188     0.8768     0.0000 
   H  18    0.5866     0.8860     1.5993     1.2400     0.8768     0.0000 
   H  19    2.4194     2.0354     1.6620     3.8536     3.7759     2.8995 
   H  20    2.2258     2.7170     3.3946     2.1342     2.8736     2.5889 
   H  21    2.1850     1.5993     0.8860     3.4642     2.9110     2.2242 
   H  22    2.9783     2.4188     1.7578     4.1310     3.4642     2.9110 
   H  23    3.3970     2.8003     2.0229     4.7042     4.1310     3.4642 
   H  24    3.9232     3.3355     2.5475     5.3476     4.9028     4.1340 
   H  25    4.3116     3.7599     3.0231     5.7779     5.4400     4.6167 
   H  26    3.5947     3.0828     2.4199     5.0676     4.8188     3.9636 
   H  27    3.0937     3.6870     4.4690     2.1059     2.9787     3.1720 
   H  28    2.4759     3.0690     3.8653     1.1751     2.0000     2.3825 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.4641     0.0000 
   H  21    2.1342     4.2732     0.0000 
   H  22    2.8736     5.1243     0.8768     0.0000 
   H  23    2.5890     5.3851     1.2400     0.8768     0.0000 
   H  24    2.3470     5.6264     2.0379     1.9721     1.1121     0.0000 
   H  25    2.2901     5.7415     2.7144     2.8059     1.9721     0.8768 
   H  26    1.4245     4.8869     2.3520     2.7145     2.0379     1.2399 
   H  27    4.9339     1.6199     5.2782     6.0492     6.4868     6.9178 
   H  28    4.6666     1.9436     4.5920     5.2915     5.8286     6.3988 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    7.1535     6.3310     0.0000 
   H  28    6.7523     5.9861     1.0739     0.0000 



ATOMIC CHARGES
   C   1   -0.0257088222
   C   2   -0.0435775697
   C   3   -0.0340045739
   C   4   -0.0589540471
   C   5   -0.0852681876
   C   6   -0.0882626101
   C   7   -0.0796168477
   C   8   -0.0440495374
   C   9   -0.0440495374
   C  10   -0.1023759741
   H  11    0.0273742047
   H  12    0.0273742047
   H  13    0.0340256679
   H  14    0.0307576229
   H  15    0.0307576229
   H  16    0.0235357034
   H  17    0.0235357034
   H  18    0.0235357034
   H  19    0.0571453898
   H  20    0.0568985142
   H  21    0.0274269287
   H  22    0.0274269287
   H  23    0.0274269287
   H  24    0.0274269287
   H  25    0.0274269287
   H  26    0.0274269287
   H  27    0.0531828989
   H  28    0.0531828989


BOND ANGLES
   2    1    4   C3   C3   C3    119.998
   2    1    6   C3   C3   C2    120.001
   2    1   13   C3   C3   HC     59.995
   4    1    6   C3   C3   C2    120.001
   4    1   13   C3   C3   HC     60.003
   6    1   13   C2   C3   HC    179.974
   1    2    3   C3   C3   C3    120.001
   1    2   11   C3   C3   HC    159.993
   1    2   12   C3   C3   HC     80.003
   3    2   11   C3   C3   HC     80.006
   3    2   12   C3   C3   HC    159.996
  11    2   12   HC   C3   HC     79.990
   2    3    5   C3   C3   C2    119.999
   2    3   14   C3   C3   HC     80.000
   2    3   15   C3   C3   HC    160.002
   5    3   14   C2   C3   HC    160.002
   5    3   15   C2   C3   HC     80.000
  14    3   15   HC   C3   HC     80.002
   1    4   16   C3   C3   HC     90.000
   1    4   17   C3   C3   HC    179.974
   1    4   18   C3   C3   HC     90.000
  16    4   17   HC   C3   HC     90.000
  16    4   18   HC   C3   HC    179.974
  17    4   18   HC   C3   HC     90.000
   3    5    7   C3   C2   C2    120.001
   3    5   19   C3   C2   HC    120.001
   7    5   19   C2   C2   HC    119.998
   1    6   10   C3   C2   C2    119.999
   1    6   20   C3   C2   HC    120.001
  10    6   20   C2   C2   HC    120.001
   5    7    8   C2   C2   C3    120.001
   5    7    9   C2   C2   C3    119.998
   8    7    9   C3   C2   C3    120.001
   7    8   24   C2   C3   HC     90.001
   7    8   25   C2   C3   HC    179.974
   7    8   26   C2   C3   HC     89.999
  24    8   25   HC   C3   HC     90.000
  24    8   26   HC   C3   HC    179.974
  25    8   26   HC   C3   HC     90.000
   7    9   21   C2   C3   HC     90.000
   7    9   22   C2   C3   HC    179.974
   7    9   23   C2   C3   HC     90.000
  21    9   22   HC   C3   HC     90.000
  21    9   23   HC   C3   HC    179.974
  22    9   23   HC   C3   HC     90.000
   6   10   27   C2   C2   HC    119.998
   6   10   28   C2   C2   HC    120.001
  27   10   28   HC   C2   HC    120.002


TORSION ANGLES
   4    1    2    3      0.026
   4    1    2   11    179.974
   4    1    2   12    179.974
   6    1    2    3    179.974
   6    1    2   11      0.026
   6    1    2   12      0.026
  13    1    2    3      0.026
  13    1    2   11    179.974
  13    1    2   12    179.974
   2    1    4   16    179.974
   2    1    4   17    180.000
   2    1    4   18      0.026
   6    1    4   16      0.026
   6    1    4   17    180.000
   6    1    4   18    179.974
  13    1    4   16    179.974
  13    1    4   17    180.000
  13    1    4   18      0.026
   2    1    6   10    179.974
   2    1    6   20      0.026
   4    1    6   10      0.026
   4    1    6   20    179.974
  13    1    6   10    179.974
  13    1    6   20      0.026
   1    2    3    5    179.974
   1    2    3   14      0.026
   1    2    3   15      0.026
  11    2    3    5      0.026
  11    2    3   14    179.974
  11    2    3   15    179.974
  12    2    3    5      0.026
  12    2    3   14    179.974
  12    2    3   15    179.974
   2    3    5    7    179.974
   2    3    5   19      0.026
  14    3    5    7      0.026
  14    3    5   19    179.974
  15    3    5    7      0.026
  15    3    5   19    179.974
   3    5    7    8    179.974
   3    5    7    9      0.026
  19    5    7    8      0.026
  19    5    7    9    179.974
   1    6   10   27    179.974
   1    6   10   28      0.026
  20    6   10   27      0.026
  20    6   10   28    179.974
   5    7    8   24    179.974
   5    7    8   25      0.026
   5    7    8   26      0.026
   9    7    8   24      0.026
   9    7    8   25    179.974
   9    7    8   26    179.974
   5    7    9   21      0.026
   5    7    9   22    180.000
   5    7    9   23    179.974
   8    7    9   21    179.974
   8    7    9   22    180.000
   8    7    9   23      0.026


CHIRAL ATOMS
   8    7    9   23      0.026