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3-methoxy-3-methyl-butan-1-ol
3-methoxy-3-methyl-butan-1-ol ID: AN-40173
CAS:56539-66-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(CCO)(C)C)C	62118
FORMULA: C6H14O2
MASS: 118.1742
EXACT MASS: 118.0993797
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   C   3    1.0000     2.6458     0.0000 
   C   4    2.0000     1.7320     1.0001     0.0000 
   C   5    1.4142     3.1196     1.0000     1.4143     0.0000 
   C   6    1.4142     2.5036     1.0000     1.4142     2.0000     0.0000 
   C   7    2.6458     1.0000     1.7321     1.0000     2.3942     1.5060 
   C   8    1.0000     4.3589     1.7320     2.6458     1.5059     2.3941 
   H   9    2.5913     1.4155     1.5968     0.6199     1.7680     1.9934 
   H  10    1.9884     2.1828     1.0812     0.6199     0.9737     1.8412 
   H  11    1.0698     3.1229     1.1766     1.9038     2.0939     0.6200 
   H  12    1.9038     2.6113     1.6200     1.9038     2.6200     0.6201 
   H  13    1.9038     1.8847     1.1766     1.0697     2.0939     0.6201 
   H  14    1.9038     2.6488     1.1766     1.0698     0.6201     2.0938 
   H  15    1.9038     3.5257     1.6200     1.9039     0.6201     2.6200 
   H  16    1.0697     3.6354     1.1766     1.9038     0.6200     2.0938 
   H  17    2.1997     1.5967     1.4156     1.0812     2.2716     0.9208 
   H  18    2.9967     1.0812     2.1829     1.5967     2.9526     1.6768 
   H  19    1.1766     4.0203     1.5200     2.2884     0.9790     2.3795 
   H  20    1.6199     4.8707     2.2900     3.1408     1.8542     3.0083 
   H  21    1.1766     4.7545     2.1114     3.0874     2.0847     2.5632 
   H  22    4.0602     0.6201     3.1409     2.2901     3.6974     2.8388 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   H   9    1.0812     3.1512     0.0000 
   H  10    1.5967     2.4060     0.7970     0.0000 
   H  11    2.1242     2.0631     2.5140     2.2093     0.0000 
   H  12    1.6789     2.9035     2.4210     2.4024     0.8768     0.0000 
   H  13    0.8901     2.8243     1.5477     1.6334     1.2400     0.8769 
   H  14    2.0631     2.1242     1.2440     0.4752     2.3532     2.6924 
   H  15    2.9036     1.6788     2.1183     1.3474     2.6924     3.2401 
   H  16    2.8243     0.8901     2.3393     1.5617     2.0000     2.6923 
   H  17    0.6199     3.1022     1.4514     1.6887     1.5394     1.0656 
   H  18    0.6199     3.8917     1.6887     2.2062     2.2781     1.6141 
   H  19    3.1995     0.6200     2.7221     1.9397     2.2028     2.9572 
   H  20    4.0130     0.6200     3.5955     2.8161     2.6814     3.5233 
   H  21    3.8121     0.6200     3.6358     2.9298     2.1045     2.9806 
   H  22    1.4158     4.8708     2.0285     2.7806     3.4536     2.8185 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.0000     0.0000 
   H  15    2.6924     0.8769     0.0000 
   H  16    2.3532     1.2400     0.8769     0.0000 
   H  17    0.3075     2.0992     2.8498     2.5850     0.0000 
   H  18    1.0966     2.6662     3.4891     3.3310     0.7970     0.0000 
   H  19    2.6909     1.5928     1.0605     0.3856     2.9355     3.6939 
   H  20    3.4174     2.4632     1.8229     1.2563     3.6870     4.4690 
   H  21    3.0791     2.6937     2.2981     1.4848     3.3762     4.1731 
   H  22    2.2268     3.2512     4.1274     4.1880     1.9203     1.2046 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    4.5703     5.4053     5.2279     0.0000 



ATOMIC CHARGES
   O   1   -0.3770355594
   O   2   -0.3949115130
   C   3    0.0656824578
   C   4   -0.0010201302
   C   5   -0.0360216394
   C   6   -0.0360216394
   C   7    0.0467977895
   C   8    0.0371358217
   H   9    0.0314885318
   H  10    0.0314885318
   H  11    0.0257204707
   H  12    0.0257204707
   H  13    0.0257204707
   H  14    0.0257204707
   H  15    0.0257204707
   H  16    0.0257204707
   H  17    0.0557885150
   H  18    0.0557885150
   H  19    0.0523735642
   H  20    0.0523735642
   H  21    0.0523735642
   H  22    0.2093968021


BOND ANGLES
   3    1    8   C3   O3   C3    119.999
   7    2   22   C3   O3   HO    120.002
   1    3    4   O3   C3   C3    179.974
   1    3    5   O3   C3   C3     90.000
   1    3    6   O3   C3   C3     90.000
   4    3    5   C3   C3   C3     90.003
   4    3    6   C3   C3   C3     89.997
   5    3    6   C3   C3   C3    179.974
   3    4    7   C3   C3   C3    120.001
   3    4    9   C3   C3   HC    159.999
   3    4   10   C3   C3   HC     79.997
   7    4    9   C3   C3   HC     80.000
   7    4   10   C3   C3   HC    160.002
   9    4   10   HC   C3   HC     80.002
   3    5   14   C3   C3   HC     89.996
   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     90.005
   3    6   11   C3   C3   HC     90.001
   3    6   12   C3   C3   HC    179.974
   3    6   13   C3   C3   HC     90.004
  11    6   12   HC   C3   HC     89.995
  11    6   13   HC   C3   HC    179.974
  12    6   13   HC   C3   HC     90.000
   2    7    4   O3   C3   C3    119.999
   2    7   17   O3   C3   HC    160.002
   2    7   18   O3   C3   HC     80.000
   4    7   17   C3   C3   HC     80.000
   4    7   18   C3   C3   HC    160.002
  17    7   18   HC   C3   HC     80.002
   1    8   19   O3   C3   HC     89.999
   1    8   20   O3   C3   HC    179.974
   1    8   21   O3   C3   HC     90.001
  19    8   20   HC   C3   HC     90.000
  19    8   21   HC   C3   HC    179.974
  20    8   21   HC   C3   HC     90.000


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