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2-Methylbutyl 2-methylbutyrate
2-Methylbutyl 2-methylbutyrate ID: API-45767
CAS:2445-78-5
Supplier:APIchem

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SMILES:O(CC(CC)C)C(=O)C(CC)C	ChemMol.com
FORMULA: C10H20O2
MASS: 172.2646
EXACT MASS: 172.1463299
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    2.6458     3.6055     1.0000     0.0000 
   C   5    1.0000     2.0000     1.0001     1.7321     0.0000 
   C   6    1.7321     1.7321     3.4642     4.3590     2.6458     0.0000 
   C   7    2.0000     3.6056     1.0000     1.7320     1.7321     3.6056 
   C   8    2.6458     2.0000     4.3590     5.1962     3.4641     1.0000 
   C   9    1.0000     1.0000     2.6458     3.4641     1.7320     1.0001 
   C  10    3.4641     4.5826     1.7320     1.0000     2.6458     5.1962 
   C  11    2.0000     2.6458     3.6056     4.5826     3.0000     1.0000 
   C  12    3.4641     3.0000     5.1962     6.0828     4.3589     1.7320 
   H  13    1.2347     2.7430     0.6201     1.6200     0.8743     2.9436 
   H  14    3.1512     3.8981     1.5967     0.6199     2.1829     4.8282 
   H  15    2.4059     3.1101     1.0812     0.6200     1.4155     4.0507 
   H  16    1.5967     2.1943     1.0812     1.4156     0.6199     3.1512 
   H  17    1.0812     1.4332     1.5968     2.1829     0.6199     2.4060 
   H  18    1.2347     1.8397     2.9436     3.8787     2.2146     0.6201 
   H  19    1.4956     3.1879     1.1766     2.1114     1.5201     3.0149 
   H  20    2.3716     4.0601     1.6200     2.2901     2.2901     3.8243 
   H  21    2.5559     4.0751     1.1766     1.5200     2.1115     4.2048 
   H  22    2.4059     1.4332     4.0507     4.8210     3.1021     1.0812 
   H  23    3.1512     2.1944     4.8282     5.6148     3.8917     1.5967 
   H  24    3.1995     4.5067     1.5200     1.1766     2.5121     4.9156 
   H  25    4.0130     5.1927     2.2900     1.6199     3.2380     5.7415 
   H  26    3.8121     4.7390     2.1114     1.1766     2.9083     5.5323 
   H  27    2.5559     2.9083     4.2048     5.1725     3.5505     1.1766 
   H  28    2.3716     3.2380     3.8243     4.8213     3.3533     1.6200 
   H  29    1.4956     2.5121     3.0149     4.0019     2.4825     1.1766 
   H  30    3.8121     3.0634     5.5323     6.3723     4.6402     2.1114 
   H  31    4.0130     3.6200     5.7415     6.6486     4.9339     2.2900 
   H  32    3.1995     3.0634     4.9156     5.8449     4.1517     1.5200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.5826     0.0000 
   C   9    3.0000     1.7321     0.0000 
   C  10    2.0000     6.0828     4.3589     0.0000 
   C  11    3.4642     1.7320     1.7321     5.2915     0.0000 
   C  12    5.2915     1.0000     2.6458     6.9282     2.0000     0.0000 
   H  13    0.8743     3.8787     2.2146     2.2901     3.0074     4.6695 
   H  14    2.3450     5.6148     3.8917     1.0812     5.1245     6.5338 
   H  15    2.0295     4.8210     3.1021     1.5968     4.3997     5.7469 
   H  16    2.0295     3.8917     2.1828     2.4060     3.5888     4.8281 
   H  17    2.3451     3.1022     1.4155     3.1512     2.9561     4.0507 
   H  18    3.0074     1.6200     0.8743     4.6695     0.8743     2.2901 
   H  19    0.6200     4.0019     2.4825     2.5558     2.8442     4.6842 
   H  20    0.6200     4.8213     3.3533     2.3715     3.5192     5.4429 
   H  21    0.6200     5.1725     3.5505     1.4955     4.0842     5.9015 
   H  22    4.3997     0.6200     1.4155     5.7469     2.0295     1.5968 
   H  23    5.1245     0.6199     2.1829     6.5338     2.3450     1.0812 
   H  24    1.4955     5.8449     4.1517     0.6200     4.9081     6.6399 
   H  25    2.3715     6.6486     4.9339     0.6200     5.7745     7.4715 
   H  26    2.5557     6.3723     4.6402     0.6200     5.7167     7.2581 
   H  27    4.0842     1.5200     2.1115     5.9015     0.6200     1.4955 
   H  28    3.5192     2.2901     2.2901     5.4429     0.6200     2.3715 
   H  29    2.8442     2.1114     1.5201     4.6842     0.6200     2.5558 
   H  30    5.7167     1.1766     2.9083     7.2581     2.5557     0.6200 
   H  31    5.7745     1.6199     3.2380     7.4715     2.3715     0.6200 
   H  32    4.9081     1.1766     2.5121     6.6399     1.4955     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.2128     0.0000 
   H  15    1.6309     0.7971     0.0000 
   H  16    1.2868     1.7321     0.9350     0.0000 
   H  17    1.4766     2.5291     1.7320     0.7970     0.0000 
   H  18    2.3902     4.3842     3.6296     2.7750     2.1012     0.0000 
   H  19    0.6950     2.7298     2.2545     1.9808     2.0774     2.4082 
   H  20    1.4158     2.8866     2.6367     2.6367     2.8866     3.2070 
   H  21    1.3471     2.0774     1.9808     2.2546     2.7298     3.6137 
   H  22    3.6296     5.1961     4.3990     3.4640     2.6670     1.6309 
   H  23    4.3842     5.9932     5.1961     4.2611     3.4641     2.2128 
   H  24    1.9721     1.5200     1.7880     2.4199     3.0828     4.3551 
   H  25    2.8059     1.6309     2.2128     3.0231     3.7599     5.1961 
   H  26    2.7145     0.8924     1.6344     2.5475     3.3355     5.0409 
   H  27    3.6137     5.7017     4.9616     4.1207     3.4424     1.3471 
   H  28    3.2070     5.3939     4.7107     3.9640     3.4017     1.4158 
   H  29    2.4082     4.5587     3.8558     3.0901     2.5289     0.6950 
   H  30    5.0409     6.7849     5.9896     5.0576     4.2642     2.7145 
   H  31    5.1961     7.1146     6.3322     5.4200     4.6496     2.8059 
   H  32    4.3551     6.3338     5.5630     4.6701     3.9245     1.9721 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 
   H  22    3.8558     4.7107     4.9616     0.0000 
   H  23    4.5587     5.3939     5.7017     0.7971     0.0000 
   H  24    2.0939     1.7875     0.9261     5.5630     6.3338     0.0000 
   H  25    2.9702     2.6199     1.7874     6.3322     7.1146     0.8768 
   H  26    3.0738     2.9702     2.0938     5.9896     6.7849     1.2399 
   H  27    3.4642     4.1310     4.7042     1.9808     2.0774     5.5256 
   H  28    2.9110     3.4642     4.1310     2.6367     2.8866     5.0048 
   H  29    2.2242     2.9110     3.4642     2.2545     2.7298     4.2913 
   H  30    5.1222     5.9136     6.3160     1.6344     0.8924     7.0109 
   H  31    5.1594     5.8809     6.3905     2.2128     1.6309     7.1587 
   H  32    4.2913     5.0048     5.5256     1.7880     1.5200     6.3082 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    6.3905     6.3160     0.0000 
   H  28    5.8809     5.9136     0.8768     0.0000 
   H  29    5.1594     5.1222     1.2400     0.8768     0.0000 
   H  30    7.8211     7.5482     2.0938     2.9702     3.0738     0.0000 
   H  31    8.0020     7.8211     1.7874     2.6199     2.9702     0.8768 
   H  32    7.1587     7.0109     0.9261     1.7875     2.0939     1.2399 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4641761248
   O   2   -0.2505492417
   C   3   -0.0097601157
   C   4   -0.0502288406
   C   5    0.0950046080
   C   6    0.0533932750
   C   7   -0.0593334653
   C   8   -0.0432165300
   C   9    0.3099301194
   C  10   -0.0649282467
   C  11   -0.0522987643
   C  12   -0.0645332149
   H  13    0.0330751548
   H  14    0.0266262257
   H  15    0.0266262257
   H  16    0.0699971739
   H  17    0.0699971739
   H  18    0.0410480818
   H  19    0.0233463115
   H  20    0.0233463115
   H  21    0.0233463115
   H  22    0.0270352719
   H  23    0.0270352719
   H  24    0.0229871611
   H  25    0.0229871611
   H  26    0.0229871611
   H  27    0.0237541681
   H  28    0.0237541681
   H  29    0.0237541681
   H  30    0.0229976800
   H  31    0.0229976800
   H  32    0.0229976800


BOND ANGLES
   5    1    9   C3   O3   C2    119.999
   4    3    5   C3   C3   C3    120.001
   4    3    7   C3   C3   C3    120.001
   4    3   13   C3   C3   HC    179.974
   5    3    7   C3   C3   C3    119.998
   5    3   13   C3   C3   HC     59.995
   7    3   13   C3   C3   HC     60.003
   3    4   10   C3   C3   C3    119.999
   3    4   14   C3   C3   HC    160.002
   3    4   15   C3   C3   HC     79.993
  10    4   14   C3   C3   HC     80.000
  10    4   15   C3   C3   HC    160.009
  14    4   15   HC   C3   HC     80.009
   1    5    3   O3   C3   C3    120.001
   1    5   16   O3   C3   HC    160.002
   1    5   17   O3   C3   HC     80.000
   3    5   16   C3   C3   HC     79.997
   3    5   17   C3   C3   HC    159.999
  16    5   17   HC   C3   HC     80.002
   8    6    9   C3   C3   C2    120.001
   8    6   11   C3   C3   C3    120.001
   8    6   18   C3   C3   HC    179.974
   9    6   11   C2   C3   C3    119.998
   9    6   18   C2   C3   HC     59.995
  11    6   18   C3   C3   HC     60.003
   3    7   19   C3   C3   HC     90.000
   3    7   20   C3   C3   HC    179.974
   3    7   21   C3   C3   HC     90.000
  19    7   20   HC   C3   HC     90.000
  19    7   21   HC   C3   HC    179.974
  20    7   21   HC   C3   HC     90.000
   6    8   12   C3   C3   C3    119.999
   6    8   22   C3   C3   HC     79.993
   6    8   23   C3   C3   HC    160.002
  12    8   22   C3   C3   HC    160.009
  12    8   23   C3   C3   HC     80.000
  22    8   23   HC   C3   HC     80.009
   1    9    2   O3   C2   O2    120.001
   1    9    6   O3   C2   C3    120.001
   2    9    6   O2   C2   C3    119.998
   4   10   24   C3   C3   HC     89.999
   4   10   25   C3   C3   HC    179.974
   4   10   26   C3   C3   HC     90.001
  24   10   25   HC   C3   HC     90.000
  24   10   26   HC   C3   HC    179.974
  25   10   26   HC   C3   HC     90.000
   6   11   27   C3   C3   HC     90.000
   6   11   28   C3   C3   HC    179.974
   6   11   29   C3   C3   HC     90.000
  27   11   28   HC   C3   HC     90.000
  27   11   29   HC   C3   HC    179.974
  28   11   29   HC   C3   HC     90.000
   8   12   30   C3   C3   HC     90.001
   8   12   31   C3   C3   HC    179.974
   8   12   32   C3   C3   HC     89.999
  30   12   31   HC   C3   HC     90.000
  30   12   32   HC   C3   HC    179.974
  31   12   32   HC   C3   HC     90.000


TORSION ANGLES
   9    1    5    3    179.974
   9    1    5   16      0.026
   9    1    5   17      0.026
   5    1    9    2      0.026
   5    1    9    6    179.974
   5    3    4   10    179.974
   5    3    4   14      0.026
   5    3    4   15      0.026
   7    3    4   10      0.026
   7    3    4   14    179.974
   7    3    4   15    179.974
  13    3    4   10    179.974
  13    3    4   14      0.026
  13    3    4   15      0.026
   4    3    5    1    179.974
   4    3    5   16      0.026
   4    3    5   17      0.026
   7    3    5    1      0.026
   7    3    5   16    179.974
   7    3    5   17    179.974
  13    3    5    1      0.026
  13    3    5   16    179.974
  13    3    5   17    179.974
   4    3    7   19    179.974
   4    3    7   20    180.000
   4    3    7   21      0.026
   5    3    7   19      0.026
   5    3    7   20    180.000
   5    3    7   21    179.974
  13    3    7   19      0.026
  13    3    7   20    180.000
  13    3    7   21    179.974
   3    4   10   24      0.026
   3    4   10   25      0.026
   3    4   10   26    179.974
  14    4   10   24    179.974
  14    4   10   25    179.974
  14    4   10   26      0.026
  15    4   10   24    179.974
  15    4   10   25    179.974
  15    4   10   26      0.026
   9    6    8   12    179.974
   9    6    8   22      0.026
   9    6    8   23      0.026
  11    6    8   12      0.026
  11    6    8   22    179.974
  11    6    8   23    179.974
  18    6    8   12    179.974
  18    6    8   22      0.026
  18    6    8   23      0.026
   8    6    9    1    179.974
   8    6    9    2      0.026
  11    6    9    1      0.026
  11    6    9    2    179.974
  18    6    9    1      0.026
  18    6    9    2    179.974
   8    6   11   27      0.026
   8    6   11   28    180.000
   8    6   11   29    179.974
   9    6   11   27    179.974
   9    6   11   28    180.000
   9    6   11   29      0.026
  18    6   11   27    179.974
  18    6   11   28    180.000
  18    6   11   29      0.026
   6    8   12   30    179.974
   6    8   12   31      0.026
   6    8   12   32      0.026
  22    8   12   30      0.026
  22    8   12   31    179.974
  22    8   12   32    179.974
  23    8   12   30      0.026
  23    8   12   31    179.974
  23    8   12   32    179.974


CHIRAL ATOMS
  23    8   12   32    179.974
  23    8   12   32    179.974