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4-tert-Butylbenzyl alcohol
4-tert-Butylbenzyl alcohol ID: API-42735
CAS:877-65-6
Supplier:APIchem

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SMILES:OCc1ccc(C(C)(C)C)cc1	ChemMol.com
FORMULA: C11H16O
MASS: 164.2441
EXACT MASS: 164.1201151
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    4.5826     0.0000 
   C   3    3.6055     1.0000     0.0000 
   C   4    5.5678     1.0000     2.0000     0.0000 
   C   5    4.8715     1.0000     1.4142     1.4142     0.0000 
   C   6    4.5020     1.0000     1.4142     1.4142     2.0000     0.0000 
   C   7    3.4641     1.7320     1.0000     2.6457     1.5060     2.3942 
   C   8    3.0000     1.7320     1.0000     2.6457     2.3942     1.5060 
   C   9    1.7320     3.0000     2.0000     4.0000     3.1623     3.1623 
   C  10    2.6457     2.6457     1.7320     3.6055     2.5036     3.1196 
   C  11    2.0000     2.6457     1.7320     3.6055     3.1196     2.5036 
   C  12    1.0000     4.0000     3.0000     5.0000     4.1231     4.1231 
   H  13    5.6972     1.1766     2.0939     0.6200     1.0698     1.9038 
   H  14    6.1810     1.6200     2.6200     0.6200     1.9038     1.9038 
   H  15    4.3054     1.1766     1.0698     1.9038     0.6200     2.0939 
   H  16    5.1410     1.6200     1.9038     1.9038     0.6200     2.6200 
   H  17    5.4494     1.1766     1.9038     1.0698     0.6200     2.0939 
   H  18    5.1218     1.1766     1.9038     1.0698     2.0939     0.6200 
   H  19    4.5627     1.6200     1.9038     1.9038     2.6200     0.6200 
   H  20    3.8823     1.1766     1.0698     1.9038     2.0939     0.6200 
   H  21    5.5055     1.1766     2.0939     0.6200     1.9038     1.0698 
   H  22    4.0130     1.8397     1.4158     2.6009     1.2564     2.6815 
   H  23    3.3533     1.8397     1.4158     2.6009     2.6815     1.2564 
   H  24    2.8292     3.1408     2.2901     4.0601     2.8388     3.6974 
   H  25    1.7733     3.1408     2.2901     4.0601     3.6974     2.8388 
   H  26    1.0812     4.5875     3.5889     5.5866     4.6499     4.7402 
   H  27    1.5968     3.9399     2.9561     4.9303     3.9117     4.2124 
   H  28    0.6200     5.1927     4.2100     6.1810     5.4494     5.1218 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     1.7320     0.0000 
   C  10    1.0000     2.0000     1.0000     0.0000 
   C  11    2.0000     1.0000     1.0000     1.7320     0.0000 
   C  12    2.6457     2.6457     1.0000     1.7320     1.7320     0.0000 
   H  13    2.5121     2.9083     4.0478     3.5086     3.8024     5.0383 
   H  14    3.2380     3.2380     4.6200     4.2100     4.2100     5.6200 
   H  15    0.8901     2.0631     2.5815     1.8848     2.6488     3.5248 
   H  16    1.6788     2.9035     3.4095     2.6112     3.5256     4.3156 
   H  17    2.1242     2.8242     3.7556     3.1229     3.6354     4.7270 
   H  18    2.8242     2.1242     3.7556     3.6354     3.1229     4.7270 
   H  19    2.9035     1.6788     3.4095     3.5256     2.6112     4.3156 
   H  20    2.0631     0.8901     2.5815     2.6488     1.8848     3.5248 
   H  21    2.9083     2.5121     4.0478     3.8024     3.5086     5.0383 
   H  22    0.6201     2.2901     2.2901     1.4158     2.6200     3.1408 
   H  23    2.2901     0.6201     2.2901     2.6200     1.4158     3.1408 
   H  24    1.4158     2.6200     1.4158     0.6201     2.2901     1.8397 
   H  25    2.6200     1.4158     1.4158     2.2901     0.6201     1.8397 
   H  26    3.1512     3.2657     1.5967     2.1829     2.3451     0.6200 
   H  27    2.4059     2.8113     1.0812     1.4155     2.0295     0.6200 
   H  28    4.0130     3.6200     2.2901     3.1407     2.6200     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    1.6640     2.4531     0.0000 
   H  16    1.4142     2.2910     0.8768     0.0000 
   H  17    0.5374     1.4142     1.2400     0.8768     0.0000 
   H  18    1.6640     1.4142     2.3532     2.6924     2.0000     0.0000 
   H  19    2.4531     2.2910     2.6924     3.2400     2.6924     0.8768 
   H  20    2.2910     2.4531     2.0000     2.6924     2.3532     1.2400 
   H  21    1.2400     0.8768     2.2910     2.4531     1.6640     0.5374 
   H  22    2.3258     3.1408     0.6981     1.2096     1.8543     3.0084 
   H  23    2.9814     3.1408     2.4697     3.2488     3.0084     1.8543 
   H  24    3.8896     4.6469     2.2268     2.8184     3.4536     4.1880 
   H  25    4.3138     4.6469     3.2512     4.1273     4.1880     3.4536 
   H  26    5.5975     6.2062     4.0402     4.7940     5.2619     5.3419 
   H  27    4.8923     5.5460     3.2954     4.0211     4.5291     4.7911 
   H  28    6.2978     6.7954     4.8715     5.6916     6.0357     5.7416 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.4142     1.6640     0.0000 
   H  22    3.2488     2.4697     2.9814     0.0000 
   H  23    1.2096     0.6981     2.3258     2.8060     0.0000 
   H  24    4.1273     3.2512     4.3138     1.6200     3.2401     0.0000 
   H  25    2.8184     2.2268     3.8896     3.2401     1.6200     2.8060 
   H  26    4.9352     4.1438     5.6443     3.5956     3.7574     2.1356 
   H  27    4.4862     3.6472     5.0447     2.8161     3.3700     1.3414 
   H  28    5.1752     4.5020     6.1249     4.5380     3.9665     3.2380 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    2.3980     0.0000 
   H  27    2.2860     0.7971     0.0000 
   H  28    2.3716     1.2045     1.9203     0.0000 



ATOMIC CHARGES
   O   1   -0.3904163550
   C   2   -0.0126711589
   C   3   -0.0419572517
   C   4   -0.0560435776
   C   5   -0.0560435776
   C   6   -0.0560435776
   C   7   -0.0577376175
   C   8   -0.0577376175
   C   9   -0.0221686855
   C  10   -0.0561230201
   C  11   -0.0561230201
   C  12    0.0692327528
   H  13    0.0238039167
   H  14    0.0238039167
   H  15    0.0238039167
   H  16    0.0238039167
   H  17    0.0238039167
   H  18    0.0238039167
   H  19    0.0238039167
   H  20    0.0238039167
   H  21    0.0238039167
   H  22    0.0620553889
   H  23    0.0620553889
   H  24    0.0621096455
   H  25    0.0621096455
   H  26    0.0607101856
   H  27    0.0607101856
   H  28    0.2098470159


BOND ANGLES
  12    1   28   C3   O3   HO    120.001
   3    2    4  Car   C3   C3    179.974
   3    2    5  Car   C3   C3     90.000
   3    2    6  Car   C3   C3     90.000
   4    2    5   C3   C3   C3     90.000
   4    2    6   C3   C3   C3     90.000
   5    2    6   C3   C3   C3    179.974
   2    3    7   C3  Car  Car    120.001
   2    3    8   C3  Car  Car    120.001
   7    3    8  Car  Car  Car    119.999
   2    4   13   C3   C3   HC     90.000
   2    4   14   C3   C3   HC    179.974
   2    4   21   C3   C3   HC     90.000
  13    4   14   HC   C3   HC     90.000
  13    4   21   HC   C3   HC    179.974
  14    4   21   HC   C3   HC     90.000
   2    5   15   C3   C3   HC     90.000
   2    5   16   C3   C3   HC    179.974
   2    5   17   C3   C3   HC     90.000
  15    5   16   HC   C3   HC     90.000
  15    5   17   HC   C3   HC    179.974
  16    5   17   HC   C3   HC     90.000
   2    6   18   C3   C3   HC     90.000
   2    6   19   C3   C3   HC    179.974
   2    6   20   C3   C3   HC     90.000
  18    6   19   HC   C3   HC     90.000
  18    6   20   HC   C3   HC    179.974
  19    6   20   HC   C3   HC     90.000
   3    7   10  Car  Car  Car    120.001
   3    7   22  Car  Car   HC    120.002
  10    7   22  Car  Car   HC    119.997
   3    8   11  Car  Car  Car    120.001
   3    8   23  Car  Car   HC    120.002
  11    8   23  Car  Car   HC    119.997
  10    9   11  Car  Car  Car    119.999
  10    9   12  Car  Car   C3    120.001
  11    9   12  Car  Car   C3    120.001
   7   10    9  Car  Car  Car    120.001
   7   10   24  Car  Car   HC    119.997
   9   10   24  Car  Car   HC    120.002
   8   11    9  Car  Car  Car    120.001
   8   11   25  Car  Car   HC    119.997
   9   11   25  Car  Car   HC    120.002
   1   12    9   O3   C3  Car    120.001
   1   12   26   O3   C3   HC     79.995
   1   12   27   O3   C3   HC    160.002
   9   12   26  Car   C3   HC    160.004
   9   12   27  Car   C3   HC     79.997
  26   12   27   HC   C3   HC     80.007


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