Sign In Join Free

Products Information

ethyl 2-(2-ethoxy-2-oxo-ethoxy)benzoate
ethyl 2-(2-ethoxy-2-oxo-ethoxy)benzoate ID: AN-25208
CAS:56424-77-2
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O(c1c(cccc1)C(=O)OCC)CC(=O)OCC	347810
FORMULA: C13H16O5
MASS: 252.2631
EXACT MASS: 252.0997736
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    2.6458     5.5678     0.0000 
   O   4    1.7321     1.7320     4.0001     0.0000 
   O   5    2.0000     4.3589     1.7321     2.6458     0.0000 
   C   6    1.7321     1.7320     4.3590     1.7320     3.6055     0.0000 
   C   7    1.0001     2.6457     3.4642     2.0000     3.0000     1.0000 
   C   8    2.6458     2.0000     5.1962     2.6457     4.5826     1.0000 
   C   9    1.7321     3.4641     3.6056     3.0000     3.6056     1.7320 
   C  10    1.0000     4.0000     1.7321     2.6458     1.7320     2.6458 
   C  11    2.0000     1.0000     4.5826     1.0000     3.4641     1.0000 
   C  12    3.0000     3.0000     5.2915     3.4641     5.0000     1.7320 
   C  13    2.6458     3.6055     4.5826     3.6055     4.5826     2.0000 
   C  14    3.6056     1.0000     6.0000     2.0000     4.5826     2.6457 
   C  15    1.7320     4.5826     1.0001     3.0000     1.0000     3.4641 
   C  16    3.4641     6.2450     1.0000     4.5826     2.0000     5.1962 
   C  17    4.5826     1.7320     7.0000     2.9999     5.5677     3.4641 
   C  18    4.3589     7.2111     1.7320     5.5678     3.0000     6.0828 
   H  19    3.1408     1.7732     5.7415     2.8291     5.0104     1.4157 
   H  20    1.8397     4.0130     3.2070     3.3533     3.4849     2.2901 
   H  21    1.5967     4.5875     1.4157     3.2657     2.0296     3.1512 
   H  22    1.0813     3.9400     2.1829     2.8114     2.3451     2.4060 
   H  23    3.6200     3.3533     5.8809     4.0130     5.6199     2.2900 
   H  24    3.1408     4.2100     4.8213     4.2100     5.0104     2.6200 
   H  25    3.8982     1.5967     6.1382     2.1943     4.6148     3.1512 
   H  26    3.1102     1.0812     5.4215     1.4331     3.9715     2.4059 
   H  27    3.1021     5.7556     1.0812     4.0630     1.4332     4.8210 
   H  28    3.8917     6.5415     1.5967     4.8385     2.1944     5.6148 
   H  29    4.5067     1.5200     7.0274     3.0633     5.6972     3.1995 
   H  30    5.1928     2.2901     7.6201     3.6200     6.1810     4.0130 
   H  31    4.7390     2.1114     7.0274     3.0633     5.5054     3.8121 
   H  32    4.6402     7.3846     2.1114     5.6973     3.0634     6.3723 
   H  33    4.9339     7.8143     2.2900     6.1810     3.6200     6.6486 
   H  34    4.1517     7.0878     1.5200     5.5055     3.0634     5.8449 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    1.7321     3.4641     2.0000     0.0000 
   C  11    1.7320     1.7320     2.6457     3.0000     0.0000 
   C  12    2.0000     1.0000     1.7320     3.6055     2.6457     0.0000 
   C  13    1.7320     1.7320     1.0000     3.0000     3.0000     1.0000 
   C  14    3.4641     3.0000     4.3589     4.5826     1.7320     4.0000 
   C  15    2.6458     4.3589     3.0000     1.0000     3.6055     4.5826 
   C  16    4.3590     6.0828     4.5826     2.6458     5.2915     6.2450 
   C  17    4.3589     3.6055     5.1961     5.5677     2.6457     4.5826 
   C  18    5.1962     6.9282     5.2915     3.4641     6.2450     7.0000 
   H  19    2.2900     0.6200     2.6199     4.0130     1.8396     1.4158 
   H  20    1.4158     2.6200     0.6201     1.7732     3.1408     2.2901 
   H  21    2.1829     3.8917     2.1943     0.6200     3.5889     3.8981 
   H  22    1.4157     3.1022     1.4332     0.6200     2.9562     3.1102 
   H  23    2.6199     1.4158     2.2900     4.2100     3.1407     0.6200 
   H  24    2.2901     2.2901     1.4158     3.3533     3.6200     1.4158 
   H  25    3.8917     3.5889     4.8281     4.8385     2.1829     4.5875 
   H  26    3.1021     2.9561     4.0506     4.0630     1.4155     3.9399 
   H  27    4.0507     5.7469     4.3997     2.4059     4.8263     5.9980 
   H  28    4.8282     6.5338     5.1245     3.1512     5.6193     6.7558 
   H  29    4.1517     3.1879     4.9155     5.5055     2.5121     4.1339 
   H  30    4.9340     4.0601     5.7415     6.1810     3.2380     5.0104 
   H  31    4.6402     4.0750     5.5322     5.6972     2.9083     5.0675 
   H  32    5.5323     7.2581     5.7167     3.8121     6.4446     7.3996 
   H  33    5.7415     7.4715     5.7745     4.0130     6.8428     7.4969 
   H  34    4.9156     6.6399     4.9081     3.1995     6.1022     6.6344 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5826     0.0000 
   C  15    4.0000     5.0000     0.0000 
   C  16    5.5678     6.5575     1.7321     0.0000 
   C  17    5.2915     1.0000     6.0000     7.5498     0.0000 
   C  18    6.2450     7.5498     2.6458     1.0000     8.5440     0.0000 
   H  19    2.2900     2.7431     4.8707     6.6018     3.2069     7.4715 
   H  20    1.4158     4.8708     2.7430     4.2029     5.7415     4.8399 
   H  21    3.1671     5.1957     1.0813     2.4060     6.1774     3.1022 
   H  22    2.4267     4.6340     1.5967     3.1512     5.5909     3.8917 
   H  23    1.4157     4.3433     5.1927     6.8428     4.8212     7.5792 
   H  24    0.6200     5.1927     4.3433     5.8194     5.8808     6.4222 
   H  25    5.1245     0.6200     5.1440     6.6127     1.0812     7.6120 
   H  26    4.3997     0.6200     4.4224     5.9534     1.5968     6.9482 
   H  27    5.3983     6.0148     1.4155     0.6200     7.0008     1.5968 
   H  28    6.1177     6.7706     2.1829     0.6199     7.7496     1.0812 
   H  29    4.9081     1.1766     6.0319     7.6458     0.6200     8.6289 
   H  30    5.7745     1.6200     6.6200     8.1661     0.6201     9.1611 
   H  31    5.7166     1.1766     6.0319     7.5040     0.6200     8.5035 
   H  32    6.6898     7.6458     2.9083     1.1766     8.6289     0.6200 
   H  33    6.7055     8.1660     3.2380     1.6199     9.1610     0.6200 
   H  34    5.8323     7.5040     2.5121     1.1766     8.5035     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.2400     0.0000 
   H  21    4.4690     1.7991     0.0000 
   H  22    3.6870     1.1540     0.7970     0.0000 
   H  23    1.6200     2.8059     4.4780     3.6980     0.0000 
   H  24    2.8059     1.6200     3.4184     2.7467     1.6199     0.0000 
   H  25    3.3572     5.3074     5.4581     4.9606     4.9496     5.7400 
   H  26    2.8258     4.5177     4.6813     4.1672     4.3562     5.0188 
   H  27    6.2360     4.0920     2.3121     2.9752     6.6081     5.7092 
   H  28    7.0291     4.7740     2.9753     3.6917     7.3612     6.3937 
   H  29    2.7290     5.4888     6.0998     5.4600     4.3206     5.4779 
   H  30    3.6056     6.3006     6.7888     6.1911     5.1927     6.3493 
   H  31    3.7269     6.0473     6.3152     5.7856     5.3469     6.3190 
   H  32    7.7784     5.3013     3.5240     4.2935     7.9914     6.9039 
   H  33    8.0260     5.2915     3.6063     4.4026     8.0642     6.8428 
   H  34    7.2050     4.4174     2.7563     3.5531     7.1967     5.9661 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    6.0432     5.4046     0.0000 
   H  28    6.7710     6.1563     0.7971     0.0000 
   H  29    1.5200     1.7880     7.1227     7.8913     0.0000 
   H  30    1.6309     2.2129     7.6141     8.3592     0.8768     0.0000 
   H  31    0.8923     1.6343     6.9325     7.6557     1.2399     0.8769 
   H  32    7.6579     7.0337     1.6344     0.8924     8.7570     9.2403 
   H  33    8.2316     7.5656     2.2128     1.6309     9.2402     9.7784 
   H  34    7.6164     6.9174     1.7880     1.5200     8.5440     9.1233 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    8.5440     0.0000 
   H  33    9.1232     0.8768     0.0000 
   H  34    8.5082     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4799728751
   O   2   -0.4613518109
   O   3   -0.4625577185
   O   4   -0.2448281229
   O   5   -0.2469868473
   C   6    0.1005137168
   C   7    0.1352552597
   C   8   -0.0442069997
   C   9   -0.0190974107
   C  10    0.1858764991
   C  11    0.3427392443
   C  12   -0.0607563236
   C  13   -0.0582620789
   C  14    0.0899870740
   C  15    0.3451142007
   C  16    0.0897610300
   C  17   -0.0305775952
   C  18   -0.0305869037
   H  19    0.0626805353
   H  20    0.0654225137
   H  21    0.0815065948
   H  22    0.0815065948
   H  23    0.0617813807
   H  24    0.0618712739
   H  25    0.0694562763
   H  26    0.0694562763
   H  27    0.0694470242
   H  28    0.0694470242
   H  29    0.0262270903
   H  30    0.0262270903
   H  31    0.0262270903
   H  32    0.0262269655
   H  33    0.0262269655
   H  34    0.0262269655


BOND ANGLES
   7    1   10  Car   O3   C3    120.001
  11    2   14   C2   O3   C3    120.001
  15    3   16   C2   O3   C3    120.001
   7    6    8  Car  Car  Car    119.999
   7    6   11  Car  Car   C2    120.001
   8    6   11  Car  Car   C2    120.001
   1    7    6   O3  Car  Car    120.001
   1    7    9   O3  Car  Car    119.998
   6    7    9  Car  Car  Car    120.001
   6    8   12  Car  Car  Car    120.001
   6    8   19  Car  Car   HC    119.998
  12    8   19  Car  Car   HC    120.002
   7    9   13  Car  Car  Car    120.001
   7    9   20  Car  Car   HC    119.997
  13    9   20  Car  Car   HC    120.002
   1   10   15   O3   C3   C2    119.999
   1   10   21   O3   C3   HC    159.996
   1   10   22   O3   C3   HC     80.006
  15   10   21   C2   C3   HC     80.006
  15   10   22   C2   C3   HC    159.996
  21   10   22   HC   C3   HC     79.990
   2   11    4   O3   C2   O2    119.999
   2   11    6   O3   C2  Car    120.001
   4   11    6   O2   C2  Car    120.001
   8   12   13  Car  Car  Car    120.001
   8   12   23  Car  Car   HC    120.002
  13   12   23  Car  Car   HC    119.998
   9   13   12  Car  Car  Car    119.999
   9   13   24  Car  Car   HC    120.001
  12   13   24  Car  Car   HC    120.001
   2   14   17   O3   C3   C3    120.001
   2   14   25   O3   C3   HC    160.004
   2   14   26   O3   C3   HC     79.997
  17   14   25   C3   C3   HC     79.995
  17   14   26   C3   C3   HC    160.002
  25   14   26   HC   C3   HC     80.007
   3   15    5   O3   C2   O2    119.998
   3   15   10   O3   C2   C3    120.001
   5   15   10   O2   C2   C3    120.001
   3   16   18   O3   C3   C3    119.999
   3   16   27   O3   C3   HC     79.993
   3   16   28   O3   C3   HC    160.002
  18   16   27   C3   C3   HC    160.009
  18   16   28   C3   C3   HC     80.000
  27   16   28   HC   C3   HC     80.009
  14   17   29   C3   C3   HC     90.001
  14   17   30   C3   C3   HC    179.974
  14   17   31   C3   C3   HC     89.999
  29   17   30   HC   C3   HC     89.995
  29   17   31   HC   C3   HC    179.974
  30   17   31   HC   C3   HC     90.005
  16   18   32   C3   C3   HC     90.001
  16   18   33   C3   C3   HC    179.974
  16   18   34   C3   C3   HC     89.999
  32   18   33   HC   C3   HC     90.000
  32   18   34   HC   C3   HC    179.974
  33   18   34   HC   C3   HC     90.000


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