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(1,5-dimethyl-1-vinyl-hex-4-enyl) 2-methylpropanoate
(1,5-dimethyl-1-vinyl-hex-4-enyl) 2-methylpropanoate ID: AN-23945
CAS:78-35-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(CCC=C(C)C)(C)C=C)C(=O)C(C)C	6532
FORMULA: C14H24O2
MASS: 224.3392
EXACT MASS: 224.1776300
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   C   3    1.0001     2.0000     0.0000 
   C   4    2.0000     2.6458     1.0000     0.0000 
   C   5    2.6458     3.6055     1.7320     1.0000     0.0000 
   C   6    1.4142     1.2394     1.0000     1.4142     2.3941     0.0000 
   C   7    1.4143     2.9093     1.0000     1.4142     1.5059     2.0000 
   C   8    1.7320     1.7320     2.6458     3.6055     4.3589     2.5036 
   C   9    3.6056     4.3590     2.6458     1.7321     1.0001     3.1196 
   C  10    1.0000     1.0000     1.7321     2.6458     3.4641     1.5060 
   C  11    4.3590     5.2915     3.4641     2.6458     1.7321     4.0576 
   C  12    2.6457     2.0000     3.4641     4.3589     5.1961     3.0880 
   C  13    2.0000     2.6457     3.0000     4.0000     4.5826     3.1623 
   C  14    1.5060     3.2348     1.7320     2.3941     2.4494     2.6457 
   C  15    5.2915     6.0828     4.3589     3.4641     2.6458     4.8439 
   C  16    4.3590     5.5678     3.6055     3.0000     2.0000     4.3813 
   H  17    2.5913     2.9967     1.5967     0.6200     1.0813     1.7679 
   H  18    1.9885     2.1997     1.0813     0.6200     1.5967     0.9736 
   H  19    2.1997     3.4019     1.4155     1.0812     0.6199     2.2715 
   H  20    2.9967     4.1346     2.1828     1.5967     0.6199     2.9525 
   H  21    1.9038     1.7777     1.1766     1.0698     2.0631     0.6200 
   H  22    1.9038     1.0063     1.6200     1.9038     2.9035     0.6201 
   H  23    1.0698     0.8247     1.1767     1.9038     2.8243     0.6200 
   H  24    2.0195     3.4083     1.4158     1.3894     1.0604     2.3715 
   H  25    2.2900     2.2900     3.2380     4.2100     4.9339     3.1229 
   H  26    3.8243     4.3319     2.8292     1.8397     1.4158     3.1085 
   H  27    2.5120     1.4955     3.1995     4.0203     4.9155     2.6744 
   H  28    3.2380     2.3716     4.0131     4.8708     5.7415     3.5450 
   H  29    2.9082     2.5557     3.8121     4.7545     5.5322     3.5620 
   H  30    2.5558     2.9083     3.5505     4.5475     5.1724     3.6036 
   H  31    2.3715     3.2380     3.3533     4.3433     4.8212     3.6494 
   H  32    1.4955     2.5121     2.4825     3.4769     4.0019     2.7898 
   H  33    1.2563     2.9497     1.8396     2.6814     2.9209     2.6008 
   H  34    2.1243     3.8544     2.2901     2.8243     2.6778     3.2380 
   H  35    5.5256     6.4560     4.6402     3.8121     2.9083     5.2188 
   H  36    5.8809     6.6018     4.9339     4.0130     3.2380     5.3673 
   H  37    5.1222     5.7523     4.1517     3.1995     2.5121     4.5233 
   H  38    3.7437     4.9942     3.0148     2.4825     1.4956     3.8295 
   H  39    4.4727     5.8194     3.8242     3.3533     2.3716     4.6791 
   H  40    4.9754     6.1505     4.2047     3.5505     2.5559     4.9493 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.1196     0.0000 
   C   9    2.5036     5.2915     0.0000 
   C  10    2.3942     1.0000     4.3590     0.0000 
   C  11    3.0880     6.0828     1.0000     5.1962     0.0000 
   C  12    4.0576     1.0000     6.0828     1.7320     6.9282     0.0000 
   C  13    3.1623     1.0000     5.5678     1.7320     6.2450     1.7320 
   C  14    1.0000     2.8754     3.4252     2.4495     3.8730     3.8730 
   C  15    4.0664     7.0000     1.7320     6.0828     1.0000     7.8102 
   C  16    2.9671     6.0828     1.7320     5.2915     1.0000     7.0000 
   H  17    1.9934     4.1346     1.4157     3.1512     2.4060     4.8281 
   H  18    1.8413     3.4020     2.1829     2.4060     3.1512     4.0507 
   H  19    0.9207     3.9317     1.5968     3.1022     2.1829     4.8210 
   H  20    1.6767     4.7287     1.0812     3.8917     1.4156     5.6147 
   H  21    2.0939     3.1229     2.6489     2.1242     3.6234     3.6932 
   H  22    2.6200     2.6113     3.5257     1.6789     4.4985     3.0021 
   H  23    2.0940     1.8848     3.6355     0.8902     4.5353     2.4900 
   H  24    0.6200     3.7361     2.0126     2.9807     2.4990     4.6652 
   H  25    3.6354     0.6200     5.8809     1.6199     6.6486     0.8743 
   H  26    2.8890     5.4429     0.6200     4.4727     1.4158     6.1648 
   H  27    3.9142     1.1766     5.7523     1.5200     6.6400     0.6201 
   H  28    4.6522     1.6200     6.6019     2.2901     7.4716     0.6201 
   H  29    4.2868     1.1766     6.4560     2.1114     7.2581     0.6200 
   H  30    3.7718     1.1766     6.1505     2.1114     6.8485     1.5200 
   H  31    3.3423     1.6200     5.8194     2.2901     6.4222     2.2901 
   H  32    2.5579     1.1766     4.9942     1.5200     5.6451     2.1114 
   H  33    1.4158     2.3304     3.9164     2.0583     4.4362     3.3300 
   H  34    1.4158     3.4039     3.5920     3.0526     3.8854     4.4037 
   H  35    4.2223     7.2530     2.1114     6.3723     1.1766     8.1043 
   H  36    4.6776     7.5792     2.2900     6.6486     1.6199     8.3704 
   H  37    4.0016     6.7943     1.5200     5.8449     1.1766     7.5557 
   H  38    2.3479     5.4651     1.5200     4.6842     1.1766     6.3870 
   H  39    3.0585     6.1648     2.2901     5.4429     1.6200     7.1151 
   H  40    3.5866     6.7009     2.1114     5.9015     1.1766     7.6142 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6084     0.0000 
   C  15    7.2111     4.8715     0.0000 
   C  16    6.0828     3.5406     1.7320     0.0000 
   H  17    4.5875     2.9878     3.1022     2.9562     0.0000 
   H  18    3.9400     2.7471     3.8917     3.5889     0.7970     0.0000 
   H  19    4.0630     1.8326     3.1512     2.1944     1.4515     1.6888 
   H  20    4.8384     2.4737     2.4060     1.4333     1.6888     2.2063 
   H  21    3.7556     2.9082     4.3461     4.0596     1.2439     0.4752 
   H  22    3.4095     3.2380     5.2188     4.9033     2.1182     1.3473 
   H  23    2.5816     2.5121     5.3674     4.7625     2.3393     1.5617 
   H  24    3.7718     1.4158     3.4887     2.3479     1.8467     1.9532 
   H  25    0.8743     3.2678     7.5792     6.6018     4.7478     4.0205 
   H  26    5.8194     3.8580     1.8396     2.2901     1.3415     2.1355 
   H  27    2.1115     3.8854     7.4843     6.7943     4.4403     3.6480 
   H  28    2.2901     4.4921     8.3334     7.5793     5.3074     4.5178 
   H  29    1.5200     3.9588     8.1703     7.2530     5.2605     4.5030 
   H  30    0.6200     3.2265     7.8087     6.7009     5.1205     4.4395 
   H  31    0.6200     2.6269     7.4070     6.1648     4.9496     4.3563 
   H  32    0.6200     1.9917     6.6177     5.4651     4.0792     3.4795 
   H  33    1.9917     0.6200     5.4300     4.1492     3.2984     2.9173 
   H  34    3.0081     0.6201     4.8815     3.3998     3.3815     3.2478 
   H  35    7.3846     4.9400     0.6200     1.5200     3.5240     4.2935 
   H  36    7.8143     5.4909     0.6200     2.2900     3.6063     4.4026 
   H  37    7.0878     4.8815     0.6201     2.1115     2.7563     3.5531 
   H  38    5.4651     2.9368     2.1114     0.6200     2.5290     3.0901 
   H  39    6.0634     3.4659     2.2901     0.6200     3.4018     3.9640 
   H  40    6.7009     4.1492     1.5200     0.6200     3.4425     4.1207 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    2.0992     2.6662     0.0000 
   H  22    2.8498     3.4890     0.8768     0.0000 
   H  23    2.5850     3.3311     1.2400     0.8768     0.0000 
   H  24    0.4456     1.0835     2.3115     2.9788     2.5836     0.0000 
   H  25    4.4810     5.2762     3.7423     3.2098     2.5036     4.2554 
   H  26    2.0354     1.6620     2.5618     3.4198     3.6786     2.4757 
   H  27    4.6003     5.3806     3.2544     2.4990     2.1172     4.4985 
   H  28    5.3920     6.1816     4.1298     3.3731     2.9743     5.2544 
   H  29    5.1080     5.9049     4.1782     3.5425     2.9473     4.9052 
   H  30    4.6656     5.4459     4.2138     3.7718     2.9975     4.3842 
   H  31    4.2619     5.0066     4.2198     3.9508     3.0982     3.9239 
   H  32    3.4666     4.2346     3.3498     3.1292     2.2612     3.1623 
   H  33    2.3230     3.0242     2.9813     3.1408     2.3258     1.9436 
   H  34    2.0655     2.5560     3.4558     3.8390     3.1298     1.6200 
   H  35    3.3355     2.5475     4.7603     5.6371     5.7080     3.6164 
   H  36    3.7599     3.0231     4.8439     5.7079     5.9095     4.1048 
   H  37    3.0828     2.4200     3.9856     4.8439     5.0799     3.4687 
   H  38    1.5993     0.8860     3.5518     4.3734     4.1814     1.7293 
   H  39    2.4188     1.7578     4.4230     5.2351     4.9995     2.4624 
   H  40    2.8003     2.0229     4.5951     5.4522     5.3523     2.9671 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    6.0492     0.0000 
   H  27    1.3471     5.7817     0.0000 
   H  28    1.4158     6.6487     0.8769     0.0000 
   H  29    0.6950     6.5841     1.2400     0.8768     0.0000 
   H  30    0.6950     6.3791     2.0380     1.9721     1.1121     0.0000 
   H  31    1.4158     6.1236     2.7146     2.8059     1.9721     0.8768 
   H  32    1.3470     5.2731     2.3521     2.7145     2.0379     1.2400 
   H  33    2.6787     4.3000     3.4015     3.9499     3.3729     2.6084 
   H  34    3.7412     4.0891     4.4580     5.0236     4.4362     3.6109 
   H  35    7.8134     2.3470     7.8153     8.6482     8.4290     7.9932 
   H  36    8.1643     2.2900     8.0257     8.8822     8.7454     8.4086 
   H  37    7.3896     1.4244     7.1916     8.0541     7.9515     7.6699 
   H  38    5.9821     2.1342     6.1920     6.9694     6.6344     6.0828 
   H  39    6.6486     2.8736     6.9608     7.7106     7.3188     6.6833 
   H  40    7.2216     2.5889     7.3996     8.1906     7.8718     7.3193 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    2.0158     1.3778     0.0000 
   H  34    2.9119     2.4139     1.0739     0.0000 
   H  35    7.5320     6.7780     5.5265     4.8716     0.0000 
   H  36    8.0195     7.2244     6.0472     5.4997     0.8768     0.0000 
   H  37    7.3326     6.5127     5.4035     4.9694     1.2400     0.8768 
   H  38    5.5563     4.8481     3.5406     2.8341     2.0379     2.7144 
   H  39    6.0828     5.4435     4.0856     3.2202     1.9721     2.8059 
   H  40    6.7754     6.0828     4.7607     3.9817     1.1121     1.9721 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    2.3521     0.0000 
   H  39    2.7146     0.8768     0.0000 
   H  40    2.0380     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4539829160
   O   2   -0.2505288874
   C   3    0.1288807513
   C   4   -0.0059586759
   C   5   -0.0306123664
   C   6   -0.0211216280
   C   7   -0.0482930356
   C   8    0.0508610715
   C   9   -0.0851488270
   C  10    0.3104765347
   C  11   -0.0796153184
   C  12   -0.0525474514
   C  13   -0.0525474514
   C  14   -0.0989269917
   C  15   -0.0440495311
   C  16   -0.0440495311
   H  17    0.0309770757
   H  18    0.0309770757
   H  19    0.0308745664
   H  20    0.0308745664
   H  21    0.0271219343
   H  22    0.0271219343
   H  23    0.0271219343
   H  24    0.0605363413
   H  25    0.0407842983
   H  26    0.0571469029
   H  27    0.0237455715
   H  28    0.0237455715
   H  29    0.0237455715
   H  30    0.0237455715
   H  31    0.0237455715
   H  32    0.0237455715
   H  33    0.0532963117
   H  34    0.0532963117
   H  35    0.0274269287
   H  36    0.0274269287
   H  37    0.0274269287
   H  38    0.0274269287
   H  39    0.0274269287
   H  40    0.0274269287


BOND ANGLES
   3    1   10   C3   O3   C2    120.001
   1    3    4   O3   C3   C3    179.974
   1    3    6   O3   C3   C3     89.997
   1    3    7   O3   C3   C2     90.003
   4    3    6   C3   C3   C3     90.000
   4    3    7   C3   C3   C2     90.000
   6    3    7   C3   C3   C2    179.974
   3    4    5   C3   C3   C3    119.999
   3    4   17   C3   C3   HC    159.996
   3    4   18   C3   C3   HC     80.006
   5    4   17   C3   C3   HC     80.006
   5    4   18   C3   C3   HC    159.996
  17    4   18   HC   C3   HC     79.990
   4    5    9   C3   C3   C2    120.001
   4    5   19   C3   C3   HC     80.000
   4    5   20   C3   C3   HC    160.002
   9    5   19   C2   C3   HC    159.999
   9    5   20   C2   C3   HC     79.997
  19    5   20   HC   C3   HC     80.002
   3    6   21   C3   C3   HC     90.001
   3    6   22   C3   C3   HC    179.974
   3    6   23   C3   C3   HC     90.012
  21    6   22   HC   C3   HC     89.995
  21    6   23   HC   C3   HC    179.974
  22    6   23   HC   C3   HC     89.992
   3    7   14   C3   C2   C2    119.999
   3    7   24   C3   C2   HC    120.001
  14    7   24   C2   C2   HC    120.001
  10    8   12   C2   C3   C3    119.999
  10    8   13   C2   C3   C3    120.001
  10    8   25   C2   C3   HC    179.974
  12    8   13   C3   C3   C3    120.001
  12    8   25   C3   C3   HC     60.002
  13    8   25   C3   C3   HC     59.998
   5    9   11   C3   C2   C2    120.001
   5    9   26   C3   C2   HC    119.998
  11    9   26   C2   C2   HC    120.001
   1   10    2   O3   C2   O2    120.001
   1   10    8   O3   C2   C3    119.999
   2   10    8   O2   C2   C3    120.001
   9   11   15   C2   C2   C3    119.999
   9   11   16   C2   C2   C3    120.001
  15   11   16   C3   C2   C3    120.001
   8   12   27   C3   C3   HC     90.004
   8   12   28   C3   C3   HC    179.974
   8   12   29   C3   C3   HC     90.001
  27   12   28   HC   C3   HC     90.000
  27   12   29   HC   C3   HC    179.974
  28   12   29   HC   C3   HC     89.995
   8   13   30   C3   C3   HC     90.000
   8   13   31   C3   C3   HC    179.974
   8   13   32   C3   C3   HC     90.000
  30   13   31   HC   C3   HC     90.000
  30   13   32   HC   C3   HC    179.974
  31   13   32   HC   C3   HC     90.000
   7   14   33   C2   C2   HC    120.001
   7   14   34   C2   C2   HC    120.002
  33   14   34   HC   C2   HC    119.997
  11   15   35   C2   C3   HC     90.001
  11   15   36   C2   C3   HC    179.974
  11   15   37   C2   C3   HC     90.004
  35   15   36   HC   C3   HC     90.000
  35   15   37   HC   C3   HC    179.974
  36   15   37   HC   C3   HC     89.995
  11   16   38   C2   C3   HC     90.000
  11   16   39   C2   C3   HC    179.974
  11   16   40   C2   C3   HC     90.000
  38   16   39   HC   C3   HC     90.000
  38   16   40   HC   C3   HC    179.974
  39   16   40   HC   C3   HC     90.000


TORSION ANGLES
  10    1    3    4      0.026
  10    1    3    6      0.026
  10    1    3    7    179.974
   3    1   10    2      0.026
   3    1   10    8    179.974
   1    3    4    5    179.974
   1    3    4   17      0.026
   1    3    4   18      0.026
   6    3    4    5    179.974
   6    3    4   17      0.026
   6    3    4   18      0.026
   7    3    4    5      0.026
   7    3    4   17    179.974
   7    3    4   18    179.974
   1    3    6   21    179.974
   1    3    6   22    179.974
   1    3    6   23      0.026
   4    3    6   21      0.026
   4    3    6   22      0.026
   4    3    6   23    179.974
   7    3    6   21    180.000
   7    3    6   22    180.000
   7    3    6   23    180.000
   1    3    7   14      0.026
   1    3    7   24    179.974
   4    3    7   14    179.974
   4    3    7   24      0.026
   6    3    7   14    180.000
   6    3    7   24    180.000
   3    4    5    9    179.974
   3    4    5   19      0.026
   3    4    5   20      0.026
  17    4    5    9      0.026
  17    4    5   19    179.974
  17    4    5   20    179.974
  18    4    5    9      0.026
  18    4    5   19    179.974
  18    4    5   20    179.974
   4    5    9   11    179.974
   4    5    9   26      0.026
  19    5    9   11      0.026
  19    5    9   26    179.974
  20    5    9   11      0.026
  20    5    9   26    179.974
   3    7   14   33      0.026
   3    7   14   34    179.974
  24    7   14   33    179.974
  24    7   14   34      0.026
  12    8   10    1    179.974
  12    8   10    2      0.026
  13    8   10    1      0.026
  13    8   10    2    179.974
  25    8   10    1      0.026
  25    8   10    2    179.974
  10    8   12   27      0.026
  10    8   12   28    179.974
  10    8   12   29    179.974
  13    8   12   27    179.974
  13    8   12   28      0.026
  13    8   12   29      0.026
  25    8   12   27    179.974
  25    8   12   28      0.026
  25    8   12   29      0.026
  10    8   13   30    179.974
  10    8   13   31    180.000
  10    8   13   32      0.026
  12    8   13   30      0.026
  12    8   13   31    180.000
  12    8   13   32    179.974
  25    8   13   30      0.026
  25    8   13   31    180.000
  25    8   13   32    179.974
   5    9   11   15    179.974
   5    9   11   16      0.026
  26    9   11   15      0.026
  26    9   11   16    179.974
   9   11   15   35    179.974
   9   11   15   36      0.026
   9   11   15   37      0.026
  16   11   15   35      0.026
  16   11   15   36    179.974
  16   11   15   37    179.974
   9   11   16   38      0.026
   9   11   16   39    180.000
   9   11   16   40    179.974
  15   11   16   38    179.974
  15   11   16   39    180.000
  15   11   16   40      0.026


CHIRAL ATOMS
  15   11   16   40      0.026