Sign In Join Free

Products Information

2-isopentyloxyethylbenzene
2-isopentyloxyethylbenzene ID: AN-40260
CAS:56011-02-0
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O(CCC(C)C)CCc1ccccc1	91978
FORMULA: C13H20O
MASS: 192.2973
EXACT MASS: 192.1514153
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    2.6458     0.0000 
   C   3    1.7321     1.0000     0.0000 
   C   4    1.0001     1.7320     1.0000     0.0000 
   C   5    3.4641     1.0000     1.7320     2.6457     0.0000 
   C   6    3.0000     1.0000     1.7320     2.0000     1.7320     0.0000 
   C   7    1.0000     3.4641     2.6458     1.7321     4.3589     3.6056 
   C   8    1.7320     4.3589     3.4641     2.6458     5.1962     4.5826 
   C   9    2.6457     5.1962     4.3589     3.4641     6.0828     5.2915 
   C  10    3.4641     6.0828     5.1962     4.3589     6.9282     6.2450 
   C  11    3.0000     5.2915     4.5826     3.6056     6.2450     5.1962 
   C  12    4.3589     6.9282     6.0828     5.1962     7.8102     7.0000 
   C  13    4.0000     6.2450     5.5678     4.5826     7.2111     6.0828 
   C  14    4.5826     7.0000     6.2450     5.2915     7.9373     6.9282 
   H  15    2.2146     0.6200     0.8743     1.2346     1.6200     0.8743 
   H  16    2.1829     1.0813     0.6200     1.5967     1.4156     2.0295 
   H  17    1.4155     1.5968     0.6200     1.0812     2.1829     2.3451 
   H  18    1.0813     2.1829     1.5967     0.6200     3.1512     2.1943 
   H  19    1.5969     1.4155     1.0812     0.6200     2.4059     1.4331 
   H  20    3.8121     1.1766     2.1114     2.9083     0.6200     1.5200 
   H  21    2.4825     1.1766     1.5200     1.4955     2.1114     0.6200 
   H  22    3.3533     1.6200     2.2901     2.3716     2.2901     0.6201 
   H  23    3.5505     1.1766     2.1114     2.5557     1.5200     0.6200 
   H  24    4.0131     1.6200     2.2901     3.2380     0.6200     2.2901 
   H  25    3.1995     1.1766     1.5200     2.5121     0.6200     2.1114 
   H  26    1.5967     3.8917     3.1512     2.1829     4.8281     3.8981 
   H  27    1.0812     3.1021     2.4059     1.4155     4.0506     3.1102 
   H  28    1.4155     4.0507     3.1022     2.4059     4.8211     4.3997 
   H  29    2.1829     4.8282     3.8918     3.1513     5.6149     5.1245 
   H  30    3.5191     6.1647     5.2330     4.4726     6.9559     6.4221 
   H  31    2.7431     4.8399     4.2029     3.2069     5.8142     4.6695 
   H  32    4.8707     7.4716     6.6018     5.7415     8.3333     7.5792 
   H  33    4.3433     6.4222     5.8193     4.8212     7.4070     6.1648 
   H  34    5.1927     7.5792     6.8428     5.8809     8.5255     7.4716 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    2.6457     1.7320     1.0000     0.0000 
   C  11    2.0000     1.7320     1.0000     1.7320     0.0000 
   C  12    3.4641     2.6457     1.7320     1.0000     2.0000     0.0000 
   C  13    3.0000     2.6457     1.7320     2.0000     1.0000     1.7320 
   C  14    3.6055     3.0000     2.0000     1.7320     1.7320     1.0000 
   H  15    2.9436     3.8787     4.6695     5.5843     4.7100     6.3988 
   H  16    3.1512     3.8917     4.8281     5.6148     5.1245     6.5338 
   H  17    2.4059     3.1021     4.0506     4.8210     4.3997     5.7469 
   H  18    1.4156     2.4059     3.1022     4.0507     3.1102     4.8211 
   H  19    2.1830     3.1513     3.8918     4.8282     3.8982     5.6149 
   H  20    4.6403     5.5323     6.3723     7.2581     6.4446     8.1043 
   H  21    3.0148     4.0019     4.6842     5.6451     4.5762     6.3870 
   H  22    3.8243     4.8213     5.4429     6.4222     5.2331     7.1151 
   H  23    4.2047     5.1724     5.9015     6.8484     5.8161     7.6141 
   H  24    4.9340     5.7415     6.6486     7.4716     6.8428     8.3704 
   H  25    4.1517     4.9156     5.8449     6.6399     6.1022     7.5557 
   H  26    0.6200     1.0813     1.4156     2.4059     1.4332     3.1022 
   H  27    0.6200     1.5968     2.1829     3.1512     2.1944     3.8917 
   H  28    1.0812     0.6200     1.5967     2.1829     2.3451     3.1512 
   H  29    1.5968     0.6200     1.0812     1.4155     2.0295     2.4059 
   H  30    2.8291     1.8396     1.4157     0.6200     2.2900     1.4158 
   H  31    1.7733     1.8397     1.4158     2.2901     0.6201     2.6200 
   H  32    4.0130     3.1407     2.2900     1.4158     2.6199     0.6200 
   H  33    3.3533     3.1408     2.2901     2.6200     1.4158     2.2901 
   H  34    4.2100     3.6200     2.6200     2.2901     2.2901     1.4158 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    5.6520     6.4284     0.0000 
   H  16    6.1177     6.7558     1.2868     0.0000 
   H  17    5.3983     5.9981     1.4767     0.7971     0.0000 
   H  18    4.0630     4.8263     1.6022     2.2063     1.6888     0.0000 
   H  19    4.8385     5.6193     0.8134     1.6888     1.4515     0.7971 
   H  20    7.3846     8.1613     1.7346     1.9301     2.6421     3.3355 
   H  21    5.4651     6.3082     0.6949     1.9808     2.0774     1.5992 
   H  22    6.0634     6.9559     1.4158     2.6368     2.8867     2.4188 
   H  23    6.7008     7.5482     1.3470     2.2546     2.7298     2.8002 
   H  24    7.8144     8.5255     2.2400     1.8777     2.6726     3.7599 
   H  25    7.0878     7.7565     1.7346     1.0254     1.8217     3.0828 
   H  26    2.4267     3.1102     3.3298     3.6917     2.9752     1.7320 
   H  27    3.1671     3.8982     2.5340     2.9752     2.3120     0.9350 
   H  28    3.2657     3.5889     3.6297     3.4641     2.6670     2.3121 
   H  29    2.8113     2.9561     4.3843     4.2612     3.4641     2.9753 
   H  30    2.6199     2.2900     5.7073     5.5965     4.7998     4.2428 
   H  31    1.4158     2.2901     4.2418     4.7740     4.0920     2.6630 
   H  32    2.2900     1.4157     6.9559     7.0291     6.2361     5.3920 
   H  33    0.6201     1.4158     5.8142     6.3937     5.7092     4.2619 
   H  34    1.4158     0.6200     7.0000     7.3612     6.6082     5.3995 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.5474     0.0000 
   H  21    0.8858     2.0379     0.0000 
   H  22    1.7577     1.9721     0.8769     0.0000 
   H  23    2.0228     1.1121     1.2399     0.8768     0.0000 
   H  24    3.0231     0.8768     2.7145     2.8059     1.9721     0.0000 
   H  25    2.4199     1.2400     2.3520     2.7145     2.0379     0.8768 
   H  26    2.5292     5.0576     3.2849     4.0288     4.5132     5.4201 
   H  27    1.7321     4.2641     2.5013     3.2725     3.7227     4.6496 
   H  28    2.9753     5.2069     3.8558     4.7108     4.9615     5.3371 
   H  29    3.6919     5.9908     4.5587     5.3940     5.7016     6.1339 
   H  30    4.9904     7.3301     5.8405     6.6526     7.0103     7.4716 
   H  31    3.4290     5.9725     4.0511     4.6695     5.2883     6.4222 
   H  32    6.1817     8.6481     6.9693     7.7106     8.1905     8.8822 
   H  33    5.0067     7.5320     5.5563     6.0828     6.7753     8.0195 
   H  34    6.1883     8.7344     6.8522     7.4716     8.0910     9.1180 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.6701     0.0000 
   H  27    3.9245     0.7971     0.0000 
   H  28    4.4880     1.4515     1.6888     0.0000 
   H  29    5.2851     1.6889     2.2064     0.7971     0.0000 
   H  30    6.6187     2.7169     3.3946     2.1355     1.3413     0.0000 
   H  31    5.7190     1.1541     1.7992     2.3980     2.2860     2.8059 
   H  32    8.0540     3.6870     4.4690     3.5955     2.8161     1.6200 
   H  33    7.3326     2.7467     3.4185     3.7574     3.3700     3.2400 
   H  34    8.3575     3.6980     4.4781     4.2079     3.5650     2.8059 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    3.2400     0.0000 
   H  33    1.6200     2.8059     0.0000 
   H  34    2.8059     1.6199     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.3794279798
   C   2   -0.0446447414
   C   3   -0.0271221985
   C   4    0.0479065300
   C   5   -0.0625937011
   C   6   -0.0625937011
   C   7    0.0516257977
   C   8   -0.0041524399
   C   9   -0.0451939600
   C  10   -0.0584998542
   C  11   -0.0584998542
   C  12   -0.0615004136
   C  13   -0.0615004136
   C  14   -0.0617416992
   H  15    0.0296189742
   H  16    0.0289815053
   H  17    0.0289815053
   H  18    0.0559722575
   H  19    0.0559722575
   H  20    0.0232341324
   H  21    0.0232341324
   H  22    0.0232341324
   H  23    0.0232341324
   H  24    0.0232341324
   H  25    0.0232341324
   H  26    0.0562880382
   H  27    0.0562880382
   H  28    0.0335402957
   H  29    0.0335402957
   H  30    0.0620297060
   H  31    0.0620297060
   H  32    0.0617664497
   H  33    0.0617664497
   H  34    0.0617583555


BOND ANGLES
   4    1    7   C3   O3   C3    119.998
   3    2    5   C3   C3   C3    120.001
   3    2    6   C3   C3   C3    119.999
   3    2   15   C3   C3   HC     59.999
   5    2    6   C3   C3   C3    120.001
   5    2   15   C3   C3   HC    179.974
   6    2   15   C3   C3   HC     59.999
   2    3    4   C3   C3   C3    120.001
   2    3   16   C3   C3   HC     80.004
   2    3   17   C3   C3   HC    160.002
   4    3   16   C3   C3   HC    159.996
   4    3   17   C3   C3   HC     79.997
  16    3   17   HC   C3   HC     79.999
   1    4    3   O3   C3   C3    119.998
   1    4   18   O3   C3   HC     79.998
   1    4   19   O3   C3   HC    160.005
   3    4   18   C3   C3   HC    160.004
   3    4   19   C3   C3   HC     79.997
  18    4   19   HC   C3   HC     80.007
   2    5   20   C3   C3   HC     90.000
   2    5   24   C3   C3   HC    179.974
   2    5   25   C3   C3   HC     90.000
  20    5   24   HC   C3   HC     90.000
  20    5   25   HC   C3   HC    179.974
  24    5   25   HC   C3   HC     90.000
   2    6   21   C3   C3   HC     89.999
   2    6   22   C3   C3   HC    179.974
   2    6   23   C3   C3   HC     90.001
  21    6   22   HC   C3   HC     90.005
  21    6   23   HC   C3   HC    179.974
  22    6   23   HC   C3   HC     89.995
   1    7    8   O3   C3   C3    120.001
   1    7   26   O3   C3   HC    159.996
   1    7   27   O3   C3   HC     79.997
   8    7   26   C3   C3   HC     80.004
   8    7   27   C3   C3   HC    160.002
  26    7   27   HC   C3   HC     79.999
   7    8    9   C3   C3  Car    120.001
   7    8   28   C3   C3   HC     79.995
   7    8   29   C3   C3   HC    160.002
   9    8   28  Car   C3   HC    160.004
   9    8   29  Car   C3   HC     79.997
  28    8   29   HC   C3   HC     80.007
   8    9   10   C3  Car  Car    120.001
   8    9   11   C3  Car  Car    120.001
  10    9   11  Car  Car  Car    119.999
   9   10   12  Car  Car  Car    120.001
   9   10   30  Car  Car   HC    119.998
  12   10   30  Car  Car   HC    120.002
   9   11   13  Car  Car  Car    120.001
   9   11   31  Car  Car   HC    120.002
  13   11   31  Car  Car   HC    119.997
  10   12   14  Car  Car  Car    120.001
  10   12   32  Car  Car   HC    120.002
  14   12   32  Car  Car   HC    119.998
  11   13   14  Car  Car  Car    120.001
  11   13   33  Car  Car   HC    119.997
  14   13   33  Car  Car   HC    120.002
  12   14   13  Car  Car  Car    119.999
  12   14   34  Car  Car   HC    120.001
  13   14   34  Car  Car   HC    120.001


TORSION ANGLES
   7    1    4    3    179.974
   7    1    4   18      0.026
   7    1    4   19      0.026
   4    1    7    8    179.974
   4    1    7   26      0.026
   4    1    7   27      0.026
   5    2    3    4    179.974
   5    2    3   16      0.026
   5    2    3   17      0.026
   6    2    3    4      0.026
   6    2    3   16    179.974
   6    2    3   17    179.974
  15    2    3    4      0.026
  15    2    3   16    179.974
  15    2    3   17    179.974
   3    2    5   20    179.974
   3    2    5   24    180.000
   3    2    5   25      0.026
   6    2    5   20      0.026
   6    2    5   24    180.000
   6    2    5   25    179.974
  15    2    5   20    180.000
  15    2    5   24    180.000
  15    2    5   25    180.000
   3    2    6   21      0.026
   3    2    6   22    179.974
   3    2    6   23    179.974
   5    2    6   21    179.974
   5    2    6   22      0.026
   5    2    6   23      0.026
  15    2    6   21      0.026
  15    2    6   22    179.974
  15    2    6   23    179.974
   2    3    4    1    179.974
   2    3    4   18      0.026
   2    3    4   19      0.026
  16    3    4    1      0.026
  16    3    4   18    179.974
  16    3    4   19    179.974
  17    3    4    1      0.026
  17    3    4   18    179.974
  17    3    4   19    179.974
   1    7    8    9    179.974
   1    7    8   28      0.026
   1    7    8   29      0.026
  26    7    8    9      0.026
  26    7    8   28    179.974
  26    7    8   29    179.974
  27    7    8    9      0.026
  27    7    8   28    179.974
  27    7    8   29    179.974
   7    8    9   10    179.974
   7    8    9   11      0.026
  28    8    9   10      0.026
  28    8    9   11    179.974
  29    8    9   10      0.026
  29    8    9   11    179.974
   8    9   10   12    179.974
   8    9   10   30      0.026
  11    9   10   12      0.026
  11    9   10   30    179.974
   8    9   11   13    179.974
   8    9   11   31      0.026
  10    9   11   13      0.026
  10    9   11   31    179.974
   9   10   12   14      0.026
   9   10   12   32    179.974
  30   10   12   14    179.974
  30   10   12   32      0.026
   9   11   13   14      0.026
   9   11   13   33    179.974
  31   11   13   14    179.974
  31   11   13   33      0.026
  10   12   14   13      0.026
  10   12   14   34    179.974
  32   12   14   13    179.974
  32   12   14   34      0.026
  11   13   14   12      0.026
  11   13   14   34    179.974
  33   13   14   12    179.974
  33   13   14   34      0.026