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3,6-dimethyloct-4-yne-3,6-diol
3,6-dimethyloct-4-yne-3,6-diol ID: AN-23954
CAS:78-66-0
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(CC)(C)C#CC(O)(CC)C	6546
FORMULA: C10H18O2
MASS: 170.2487
EXACT MASS: 170.1306798
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.0001     0.0000 
   C   3    4.0000     1.0001     0.0000 
   C   4    1.0001     4.0000     2.9999     0.0000 
   C   5    1.4142     4.1231     3.1622     1.0000     0.0000 
   C   6    4.1231     1.4142     1.0000     3.1622     3.6055     0.0000 
   C   7    4.1231     1.4143     1.0000     3.1622     2.9999     2.0000 
   C   8    1.4143     4.1231     3.1622     1.0000     2.0000     2.9999 
   C   9    3.0000     2.0000     1.0000     2.0000     2.2360     1.4142 
   C  10    2.0000     3.0000     2.0000     1.0000     1.4142     2.2360 
   C  11    1.5059     5.0920     4.1468     1.7320     1.0000     4.6038 
   C  12    3.4744     2.3942     1.7321     2.6083     3.2869     1.0001 
   H  13    4.4996     1.7680     1.5968     3.5807     4.1215     0.6201 
   H  14    4.6962     0.9736     1.0813     3.7192     4.0764     0.6200 
   H  15    1.8413     3.5049     2.5505     1.0813     0.6200     3.0479 
   H  16    1.9934     4.1053     3.2058     1.5968     0.6200     3.8003 
   H  17    4.7270     1.0698     1.1766     3.7556     3.6200     2.0938 
   H  18    4.3156     1.9039     1.6200     3.4095     3.0634     2.6200 
   H  19    3.5248     1.9038     1.1766     2.5815     2.3800     2.0938 
   H  20    1.0698     4.7270     3.7556     1.1766     2.0938     3.6200 
   H  21    1.9039     4.3156     3.4095     1.6200     2.6200     3.0634 
   H  22    1.9038     3.5248     2.5815     1.1766     2.0938     2.3800 
   H  23    2.0847     4.9906     4.0980     2.1114     1.1766     4.6763 
   H  24    1.8542     5.6981     4.7604     2.2901     1.6200     5.2232 
   H  25    0.9790     5.2649     4.2856     1.5200     1.1766     4.6143 
   H  26    2.9837     2.3797     1.5201     2.0626     2.6796     1.1766 
   H  27    3.1656     3.0084     2.2901     2.4138     3.2321     1.6200 
   H  28    4.0013     2.5632     2.1114     3.1815     3.8982     1.1766 
   H  29    0.6200     5.3371     4.3433     1.4158     1.3894     4.5758 
   H  30    5.3371     0.6200     1.4158     4.3433     4.5758     1.3894 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.6055     0.0000 
   C   9    1.4142     2.2360     0.0000 
   C  10    2.2360     1.4142     1.0000     0.0000 
   C  11    3.8982     2.6457     3.2348     2.3941     0.0000 
   C  12    2.6458     2.1917     1.5060     1.8804     4.2426     0.0000 
   H  13    2.5913     3.2644     1.9935     2.7199     5.1120     1.0813 
   H  14    1.9884     3.6122     1.8413     2.7589     5.0757     1.5968 
   H  15    2.3918     1.9884     1.6512     0.9736     1.5967     2.8362 
   H  16    2.8481     2.5913     2.3877     1.7679     1.0812     3.6327 
   H  17    0.6201     4.1357     1.9038     2.8043     4.5138     2.9083 
   H  18    0.6201     3.9830     1.9038     2.5738     3.8679     3.2380 
   H  19    0.6200     3.1087     1.0697     1.7042     3.2843     2.5121 
   H  20    4.1357     0.6201     2.8043     1.9038     2.5120     2.7990 
   H  21    3.9830     0.6201     2.5738     1.9038     3.2380     2.1373 
   H  22    3.1087     0.6200     1.7042     1.0697     2.9083     1.5943 
   H  23    3.7041     3.0874     3.2683     2.5632     0.6200     4.4436 
   H  24    4.4768     3.1407     3.8543     3.0083     0.6200     4.8441 
   H  25    4.1761     2.2883     3.3188     2.3796     0.6200     4.1258 
   H  26    2.2884     1.8243     0.9791     1.2675     3.6473     0.6200 
   H  27    3.1408     1.7906     1.8543     1.9059     4.1258     0.6200 
   H  28    3.0874     2.6548     2.0847     2.4968     4.8441     0.6200 
   H  29    4.3348     2.0195     3.3533     2.3716     1.0604     4.0012 
   H  30    2.0195     4.3348     2.3716     3.3533     5.5624     2.3797 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    3.5907     3.4907     0.0000 
   H  16    4.3611     4.2042     0.7971     0.0000 
   H  17    2.6146     1.8923     3.0113     3.4574     0.0000 
   H  18    3.2097     2.5855     2.4977     2.7882     0.8769     0.0000 
   H  19    2.7134     2.2573     1.7726     2.2449     1.2400     0.8769 
   H  20    3.8761     4.2320     2.2573     2.7133     4.6880     4.4687 
   H  21    3.2122     3.6832     2.5855     3.2097     4.4687     4.4157 
   H  22    2.6567     2.9925     1.8923     2.6146     3.6055     3.5396 
   H  23    5.2249     5.0932     1.6343     0.8923     4.3028     3.5803 
   H  24    5.7278     5.6954     2.2128     1.6309     5.0878     4.4070 
   H  25    5.0730     5.1336     1.7880     1.5201     4.7962     4.2274 
   H  26    1.5201     1.7880     2.2169     3.0131     2.6607     2.8383 
   H  27    1.6310     2.2128     2.8767     3.6644     3.4624     3.7059 
   H  28    0.8923     1.6343     3.4557     4.2524     3.2566     3.6990 
   H  29    4.9942     5.1240     1.9532     1.8466     4.9517     4.4440 
   H  30    1.5163     0.7845     3.9659     4.6136     1.6847     2.5236 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.6055     0.0000 
   H  21    3.5396     0.8769     0.0000 
   H  22    2.6641     1.2400     0.8769     0.0000 
   H  23    3.1137     3.0375     3.6990     3.2566     0.0000 
   H  24    3.8687     2.9170     3.7058     3.4624     0.8768     0.0000 
   H  25    3.5562     2.0402     2.8382     2.6607     1.2400     0.8768 
   H  26    2.0403     2.4442     1.9386     1.2045     3.8294     4.2547 
   H  27    2.9170     2.3604     1.6082     1.2691     4.4084     4.7015 
   H  28    3.0376     3.2347     2.4793     2.0981     5.0592     5.4404 
   H  29    3.7189     1.6847     2.5236     2.4672     1.6788     1.2764 
   H  30    2.4672     4.9517     4.4440     3.7189     5.5048     6.1762 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.5651     0.0000 
   H  27    3.9216     0.8768     0.0000 
   H  28    4.7015     1.2400     0.8769     0.0000 
   H  29    0.4467     3.4744     3.7361     4.5516     0.0000 
   H  30    5.6874     2.5223     2.9968     2.3941     5.7217     0.0000 




ATOMIC CHARGES
   O   1   -0.3768260255
   O   2   -0.3768260255
   C   3    0.1234553122
   C   4    0.1234553122
   C   5   -0.0157496582
   C   6   -0.0157496582
   C   7   -0.0246815943
   C   8   -0.0246815943
   C   9   -0.0650980775
   C  10   -0.0650980775
   C  11   -0.0617663953
   C  12   -0.0617663953
   H  13    0.0299754569
   H  14    0.0299754569
   H  15    0.0299754569
   H  16    0.0299754569
   H  17    0.0266867039
   H  18    0.0266867039
   H  19    0.0266867039
   H  20    0.0266867039
   H  21    0.0266867039
   H  22    0.0266867039
   H  23    0.0230951515
   H  24    0.0230951515
   H  25    0.0230951515
   H  26    0.0230951515
   H  27    0.0230951515
   H  28    0.0230951515
   H  29    0.2113699587
   H  30    0.2113699587


BOND ANGLES
   4    1   29   C3   O3   HO    120.000
   3    2   30   C3   O3   HO    120.000
   2    3    6   O3   C3   C3     89.997
   2    3    7   O3   C3   C3     90.003
   2    3    9   O3   C3   C1    179.974
   6    3    7   C3   C3   C3    179.974
   6    3    9   C3   C3   C1     90.000
   7    3    9   C3   C3   C1     90.000
   1    4    5   O3   C3   C3     89.997
   1    4    8   O3   C3   C3     90.003
   1    4   10   O3   C3   C1    179.974
   5    4    8   C3   C3   C3    179.974
   5    4   10   C3   C3   C1     90.000
   8    4   10   C3   C3   C1     90.000
   4    5   11   C3   C3   C3    120.001
   4    5   15   C3   C3   HC     80.004
   4    5   16   C3   C3   HC    160.002
  11    5   15   C3   C3   HC    159.996
  11    5   16   C3   C3   HC     79.997
  15    5   16   HC   C3   HC     79.999
   3    6   12   C3   C3   C3    120.001
   3    6   13   C3   C3   HC    160.003
   3    6   14   C3   C3   HC     80.006
  12    6   13   C3   C3   HC     79.996
  12    6   14   C3   C3   HC    159.993
  13    6   14   HC   C3   HC     79.997
   3    7   17   C3   C3   HC     89.996
   3    7   18   C3   C3   HC    179.974
   3    7   19   C3   C3   HC     89.999
  17    7   18   HC   C3   HC     90.000
  17    7   19   HC   C3   HC    179.974
  18    7   19   HC   C3   HC     90.005
   4    8   20   C3   C3   HC     89.996
   4    8   21   C3   C3   HC    179.974
   4    8   22   C3   C3   HC     89.999
  20    8   21   HC   C3   HC     90.000
  20    8   22   HC   C3   HC    179.974
  21    8   22   HC   C3   HC     90.005
   3    9   10   C3   C1   C1    179.974
   4   10    9   C3   C1   C1    179.974
   5   11   23   C3   C3   HC     90.000
   5   11   24   C3   C3   HC    179.974
   5   11   25   C3   C3   HC     90.000
  23   11   24   HC   C3   HC     90.000
  23   11   25   HC   C3   HC    179.974
  24   11   25   HC   C3   HC     90.000
   6   12   26   C3   C3   HC     89.996
   6   12   27   C3   C3   HC    179.974
   6   12   28   C3   C3   HC     89.991
  26   12   27   HC   C3   HC     90.000
  26   12   28   HC   C3   HC    179.974
  27   12   28   HC   C3   HC     90.013


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


CHIRAL ATOMS
   3    9   10    4    179.974
   3    9   10    4    179.974