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2-methyl-2-propyl-propane-1,3-diol
2-methyl-2-propyl-propane-1,3-diol ID: AN-23940
CAS:78-26-2
Supplier:AN PharmaTech Co Ltd

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SMILES:OCC(CCC)(CO)C	66220
FORMULA: C7H16O2
MASS: 132.2007
EXACT MASS: 132.1150298
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.4496     0.0000 
   C   3    1.7321     1.7321     0.0000 
   C   4    1.5060     2.6458     1.0000     0.0000 
   C   5    2.3942     1.0001     1.0000     2.0000     0.0000 
   C   6    1.0001     1.5060     1.0000     1.4142     1.4142     0.0000 
   C   7    2.6458     2.3942     1.0000     1.4142     1.4142     2.0000 
   C   8    2.4495     3.4641     1.7320     1.0000     2.6457     2.3941 
   C   9    2.8754     4.3590     2.6458     1.7321     3.6055     3.1196 
   H  10    1.4738     3.1512     1.5967     0.6200     2.5913     1.7679 
   H  11    0.8898     2.4060     1.0813     0.6200     1.9884     0.9736 
   H  12    1.0813     1.4739     1.5968     1.9935     1.7680     0.6201 
   H  13    1.5968     0.8898     1.0813     1.8413     0.9736     0.6200 
   H  14    2.9878     1.0812     1.5968     2.5913     0.6200     1.9934 
   H  15    2.7471     1.5968     1.0812     1.9884     0.6199     1.8412 
   H  16    2.9083     2.0631     1.1766     1.9038     1.0697     2.0938 
   H  17    3.2380     2.9035     1.6199     1.9037     1.9037     2.6199 
   H  18    2.5121     2.8243     1.1766     1.0697     1.9037     2.0938 
   H  19    2.5786     3.1022     1.4155     1.0812     2.1996     2.2715 
   H  20    3.0676     3.8918     2.1829     1.5968     2.9967     2.9526 
   H  21    3.4039     4.6403     2.9083     2.1115     3.8024     3.5257 
   H  22    3.2678     4.9340     3.2380     2.2901     4.2100     3.6354 
   H  23    2.3914     4.1518     2.5121     1.5201     3.5087     2.7933 
   H  24    0.6200     2.6778     2.2901     2.1242     2.8243     1.4158 
   H  25    3.0526     0.6200     2.2901     3.2380     1.4158     2.1242 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5059     0.0000 
   C   9    2.5036     1.0001     0.0000 
   H  10    1.9934     1.0813     1.4157     0.0000 
   H  11    1.8413     1.5967     2.1829     0.7970     0.0000 
   H  12    2.5913     2.9878     3.6540     2.2581     1.4713     0.0000 
   H  13    1.9884     2.7471     3.5732     2.2963     1.5292     0.7971 
   H  14    1.7680     3.1512     4.1347     3.1935     2.6081     2.2581 
   H  15    0.9736     2.4059     3.4019     2.6081     2.1625     2.2963 
   H  16    0.6201     2.1242     3.1229     2.5141     2.2094     2.6146 
   H  17    0.6200     1.6788     2.6112     2.4209     2.4024     3.2096 
   H  18    0.6200     0.8901     1.8848     1.5478     1.6335     2.7134 
   H  19    0.9207     0.6199     1.5968     1.4515     1.6888     2.8905 
   H  20    1.6768     0.6200     1.0812     1.6889     2.2064     3.5596 
   H  21    2.5468     1.1767     0.6200     1.9301     2.6421     4.0954 
   H  22    3.1229     1.6200     0.6200     1.8778     2.6726     4.1351 
   H  23    2.6113     1.1767     0.6201     1.0255     1.8217     3.2710 
   H  24    3.2380     3.0526     3.4039     2.0380     1.5096     1.2046 
   H  25    2.8243     4.0130     4.9340     3.7599     3.0232     2.0381 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.4712     0.0000 
   H  15    1.5291     0.7971     0.0000 
   H  16    1.8923     1.2440     0.4752     0.0000 
   H  17    2.5855     2.1183     1.3473     0.8769     0.0000 
   H  18    2.2573     2.3393     1.5616     1.2400     0.8768     0.0000 
   H  19    2.4934     2.6458     1.8691     1.5394     1.0655     0.3075 
   H  20    3.2454     3.4318     2.6458     2.2782     1.6141     1.0967 
   H  21    3.9157     4.2768     3.5035     3.1577     2.5036     1.9419 
   H  22    4.1242     4.7479     4.0204     3.7424     3.2098     2.5036 
   H  23    3.3124     4.0828     3.4119     3.2099     2.8527     2.0256 
   H  24    1.9203     3.3814     3.2477     3.4558     3.8389     3.1297 
   H  25    1.5096     1.2045     1.9203     2.3941     3.2672     3.3150 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.6344     0.8924     0.0000 
   H  22    2.2128     1.6309     0.8768     0.0000 
   H  23    1.7880     1.5201     1.2400     0.8768     0.0000 
   H  24    3.1984     3.6723     3.9590     3.7412     2.8754     0.0000 
   H  25    3.6063     4.4027     5.1843     5.5188     4.7520     3.2387 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1   -0.3943934358
   O   2   -0.3943934358
   C   3    0.0141315001
   C   4   -0.0436883550
   C   5    0.0516630249
   C   6    0.0516630249
   C   7   -0.0553710866
   C   8   -0.0552739957
   C   9   -0.0652573668
   H  10    0.0271859693
   H  11    0.0271859693
   H  12    0.0563150315
   H  13    0.0563150315
   H  14    0.0563150315
   H  15    0.0563150315
   H  16    0.0236492836
   H  17    0.0236492836
   H  18    0.0236492836
   H  19    0.0262833344
   H  20    0.0262833344
   H  21    0.0229777339
   H  22    0.0229777339
   H  23    0.0229777339
   H  24    0.2094201697
   H  25    0.2094201697


BOND ANGLES
   6    1   24   C3   O3   HO    120.000
   5    2   25   C3   O3   HO    120.000
   4    3    5   C3   C3   C3    179.974
   4    3    6   C3   C3   C3     90.000
   4    3    7   C3   C3   C3     90.000
   5    3    6   C3   C3   C3     90.000
   5    3    7   C3   C3   C3     90.000
   6    3    7   C3   C3   C3    179.974
   3    4    8   C3   C3   C3    119.999
   3    4   10   C3   C3   HC    159.996
   3    4   11   C3   C3   HC     80.006
   8    4   10   C3   C3   HC     80.006
   8    4   11   C3   C3   HC    159.996
  10    4   11   HC   C3   HC     79.990
   2    5    3   O3   C3   C3    120.001
   2    5   14   O3   C3   HC     79.990
   2    5   15   O3   C3   HC    159.999
   3    5   14   C3   C3   HC    160.009
   3    5   15   C3   C3   HC     80.000
  14    5   15   HC   C3   HC     80.009
   1    6    3   O3   C3   C3    120.001
   1    6   12   O3   C3   HC     79.996
   1    6   13   O3   C3   HC    159.993
   3    6   12   C3   C3   HC    160.003
   3    6   13   C3   C3   HC     80.006
  12    6   13   HC   C3   HC     79.997
   3    7   16   C3   C3   HC     89.996
   3    7   17   C3   C3   HC    179.974
   3    7   18   C3   C3   HC     89.999
  16    7   17   HC   C3   HC     90.005
  16    7   18   HC   C3   HC    179.974
  17    7   18   HC   C3   HC     90.000
   4    8    9   C3   C3   C3    120.001
   4    8   19   C3   C3   HC     80.000
   4    8   20   C3   C3   HC    160.009
   9    8   19   C3   C3   HC    159.999
   9    8   20   C3   C3   HC     79.990
  19    8   20   HC   C3   HC     80.009
   8    9   21   C3   C3   HC     90.004
   8    9   22   C3   C3   HC    179.974
   8    9   23   C3   C3   HC     90.001
  21    9   22   HC   C3   HC     90.000
  21    9   23   HC   C3   HC    179.974
  22    9   23   HC   C3   HC     89.995


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