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(1,5-dimethyl-1-vinyl-hex-4-enyl) butanoate
(1,5-dimethyl-1-vinyl-hex-4-enyl) butanoate ID: AN-23946
CAS:78-36-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(CCC=C(C)C)(C)C=C)C(=O)CCC	62321
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    3.6056     4.3590     2.6458     1.7321     1.0001     3.1196 
   C   9    1.0000     1.0000     1.7321     2.6458     3.4641     1.5060 
   C  10    1.7320     1.7320     2.6458     3.6055     4.3589     2.5036 
   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    1.5060     3.2348     1.7320     2.3941     2.4494     2.6457 
   C  14    5.2915     6.0828     4.3589     3.4641     2.6458     4.8439 
   C  15    4.3590     5.5678     3.6055     3.0000     2.0000     4.3813 
   C  16    3.4641     3.0000     4.3590     5.2915     6.0828     4.0665 
   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    3.8243     4.3319     2.8292     1.8397     1.4158     3.1085 
   H  26    2.1828     2.3450     3.1512     4.1346     4.8281     3.1019 
   H  27    1.4155     2.0295     2.4060     3.4019     4.0507     2.5055 
   H  28    2.4059     1.4331     3.1022     3.9317     4.8211     2.5952 
   H  29    3.1512     2.1943     3.8918     4.7288     5.6148     3.3854 
   H  30    1.2563     2.9497     1.8396     2.6814     2.9209     2.6008 
   H  31    2.1243     3.8544     2.2901     2.8243     2.6778     3.2380 
   H  32    5.5256     6.4560     4.6402     3.8121     2.9083     5.2188 
   H  33    5.8809     6.6018     4.9339     4.0130     3.2380     5.3673 
   H  34    5.1222     5.7523     4.1517     3.1995     2.5121     4.5233 
   H  35    3.7437     4.9942     3.0148     2.4825     1.4956     3.8295 
   H  36    4.4727     5.8194     3.8242     3.3533     2.3716     4.6791 
   H  37    4.9754     6.1505     4.2047     3.5505     2.5559     4.9493 
   H  38    3.8121     3.0634     4.6403     5.5256     6.3723     4.2224 
   H  39    4.0130     3.6200     4.9340     5.8809     6.6486     4.6777 
   H  40    3.1995     3.0634     4.1518     5.1222     5.8449     4.0016 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5036     0.0000 
   C   9    2.3942     4.3590     0.0000 
   C  10    3.1196     5.2915     1.0000     0.0000 
   C  11    3.0880     1.0000     5.1962     6.0828     0.0000 
   C  12    4.0576     6.0828     1.7320     1.0000     6.9282     0.0000 
   C  13    1.0000     3.4252     2.4495     2.8754     3.8730     3.8730 
   C  14    4.0664     1.7320     6.0828     7.0000     1.0000     7.8102 
   C  15    2.9671     1.7320     5.2915     6.0828     1.0000     7.0000 
   C  16    4.8440     7.0001     2.6458     1.7321     7.8103     1.0001 
   H  17    1.9934     1.4157     3.1512     4.1346     2.4060     4.8281 
   H  18    1.8413     2.1829     2.4060     3.4020     3.1512     4.0507 
   H  19    0.9207     1.5968     3.1022     3.9317     2.1829     4.8210 
   H  20    1.6767     1.0812     3.8917     4.7287     1.4156     5.6147 
   H  21    2.0939     2.6489     2.1242     3.1229     3.6234     3.6932 
   H  22    2.6200     3.5257     1.6789     2.6113     4.4985     3.0021 
   H  23    2.0940     3.6355     0.8902     1.8848     4.5353     2.4900 
   H  24    0.6200     2.0126     2.9807     3.7361     2.4990     4.6652 
   H  25    2.8890     0.6200     4.4727     5.4429     1.4158     6.1648 
   H  26    3.4983     5.7858     1.5967     0.6199     6.5338     1.0812 
   H  27    2.7018     5.0193     1.0812     0.6199     5.7470     1.5967 
   H  28    3.8094     5.6638     1.4156     1.0813     6.5470     0.6200 
   H  29    4.5641     6.4608     2.1829     1.5968     7.3422     0.6201 
   H  30    1.4158     3.9164     2.0583     2.3304     4.4362     3.3300 
   H  31    1.4158     3.5920     3.0526     3.4039     3.8854     4.4037 
   H  32    4.2223     2.1114     6.3723     7.2530     1.1766     8.1043 
   H  33    4.6776     2.2900     6.6486     7.5792     1.6199     8.3704 
   H  34    4.0016     1.5200     5.8449     6.7943     1.1766     7.5557 
   H  35    2.3479     1.5200     4.6842     5.4651     1.1766     6.3870 
   H  36    3.0585     2.2901     5.4429     6.1648     1.6200     7.1151 
   H  37    3.5866     2.1114     5.9015     6.7009     1.1766     7.6142 
   H  38    5.2189     7.2531     2.9083     2.1115     8.1044     1.1767 
   H  39    5.3674     7.5793     3.2380     2.2901     8.3705     1.6200 
   H  40    4.5234     6.7944     2.5121     1.5201     7.5558     1.1766 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.8715     0.0000 
   C  15    3.5406     1.7320     0.0000 
   C  16    4.5021     8.7178     7.8103     0.0000 
   H  17    2.9878     3.1022     2.9562     5.7859     0.0000 
   H  18    2.7471     3.8917     3.5889     5.0193     0.7970     0.0000 
   H  19    1.8326     3.1512     2.1944     5.6638     1.4515     1.6888 
   H  20    2.4737     2.4060     1.4333     6.4607     1.6888     2.2063 
   H  21    2.9082     4.3461     4.0596     4.6777     1.2439     0.4752 
   H  22    3.2380     5.2188     4.9033     4.0017     2.1182     1.3473 
   H  23    2.5121     5.3674     4.7625     3.4584     2.3393     1.5617 
   H  24    1.4158     3.4887     2.3479     5.4625     1.8467     1.9532 
   H  25    3.8580     1.8396     2.2901     7.1152     1.3415     2.1355 
   H  26    3.0908     7.4737     6.4607     1.4156     4.6861     3.9752 
   H  27    2.3263     6.6942     5.6638     2.1829     3.9752     3.3039 
   H  28    3.7774     7.3957     6.6942     1.5968     4.3589     3.5683 
   H  29    4.4487     8.1928     7.4738     1.0813     5.1515     4.3590 
   H  30    0.6200     5.4300     4.1492     3.9094     3.2984     2.9173 
   H  31    0.6201     4.8815     3.3998     4.9660     3.3815     3.2478 
   H  32    4.9400     0.6200     1.5200     8.9822     3.5240     4.2935 
   H  33    5.4909     0.6200     2.2900     9.2900     3.6063     4.4026 
   H  34    4.8815     0.6201     2.1115     8.4906     2.7563     3.5531 
   H  35    2.9368     2.1114     0.6200     7.1917     2.5290     3.0901 
   H  36    3.4659     2.2901     0.6200     7.8744     3.4018     3.9640 
   H  37    4.1492     1.5200     0.6200     8.4291     3.4425     4.1207 
   H  38    4.9660     8.9822     8.1704     0.6201     5.9787     5.1931 
   H  39    4.9537     9.2900     8.3334     0.6200     6.3861     5.6253 
   H  40    4.0798     8.4906     7.4844     0.6200     5.6547     4.9180 

              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    2.0354     1.6620     2.5618     3.4198     3.6786     2.4757 
   H  26    4.3589     5.1514     3.7187     3.2304     2.4868     4.1180 
   H  27    3.5683     4.3589     3.1030     2.7542     1.9224     3.3214 
   H  28    4.5005     5.2822     3.1807     2.4390     2.0302     4.3952 
   H  29    5.2823     6.0680     3.9621     3.1906     2.8269     5.1600 
   H  30    2.3230     3.0242     2.9813     3.1408     2.3258     1.9436 
   H  31    2.0655     2.5560     3.4558     3.8390     3.1298     1.6200 
   H  32    3.3355     2.5475     4.7603     5.6371     5.7080     3.6164 
   H  33    3.7599     3.0231     4.8439     5.7079     5.9095     4.1048 
   H  34    3.0828     2.4200     3.9856     4.8439     5.0799     3.4687 
   H  35    1.5993     0.8860     3.5518     4.3734     4.1814     1.7293 
   H  36    2.4188     1.7578     4.4230     5.2351     4.9995     2.4624 
   H  37    2.8003     2.0229     4.5951     5.4522     5.3523     2.9671 
   H  38    5.9956     6.7900     4.8138     4.0665     3.6404     5.8305 
   H  39    6.2096     7.0056     5.2909     4.6214     4.0664     5.9874 
   H  40    5.3831     6.1763     4.6214     4.0322     3.3819     5.1430 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    5.9741     0.0000 
   H  27    5.2351     0.7970     0.0000 
   H  28    5.7003     1.4515     1.6888     0.0000 
   H  29    6.4929     1.6889     2.2064     0.7971     0.0000 
   H  30    4.3000     2.4943     1.7517     3.2942     3.9225     0.0000 
   H  31    4.0891     3.5508     2.8236     4.3502     4.9941     1.0739 
   H  32    2.3470     7.6941     6.9037     7.7227     8.5182     5.5265 
   H  33    2.2900     8.0636     7.2885     7.9397     8.7361     6.0472 
   H  34    1.4244     7.2994     6.5370     7.1080     7.9028     5.4035 
   H  35    2.1342     5.8408     5.0438     6.0910     6.8671     3.5406 
   H  36    2.8736     6.4928     5.7003     6.8576     7.6204     4.0856 
   H  37    2.5889     7.0807     6.2838     7.3003     8.0825     4.7607 
   H  38    7.3189     1.9301     2.6421     1.6344     0.8924     4.3922 
   H  39    7.7106     1.8778     2.6726     2.2128     1.6310     4.3460 
   H  40    6.9609     1.0255     1.8217     1.7880     1.5201     3.4705 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.8716     0.0000 
   H  33    5.4997     0.8768     0.0000 
   H  34    4.9694     1.2400     0.8768     0.0000 
   H  35    2.8341     2.0379     2.7144     2.3521     0.0000 
   H  36    3.2202     1.9721     2.8059     2.7146     0.8768     0.0000 
   H  37    3.9817     1.1121     1.9721     2.0380     1.2400     0.8768 
   H  38    5.4610     9.2806     9.5386     8.7178     7.5558     8.2720 
   H  39    5.3788     9.5386     9.8680     9.0771     7.7135     8.3705 
   H  40    4.5021     8.7178     9.0771     8.3035     6.8644     7.5070 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    8.7857     0.0000 
   H  39    8.9532     0.8769     0.0000 
   H  40    8.1044     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4541614600
   O   2   -0.2508230292
   C   3    0.1288717989
   C   4   -0.0059588020
   C   5   -0.0306123669
   C   6   -0.0211217542
   C   7   -0.0482931585
   C   8   -0.0851488270
   C   9    0.3078772949
   C  10    0.0447210955
   C  11   -0.0796153184
   C  12   -0.0458325255
   C  13   -0.0989269922
   C  14   -0.0440495311
   C  15   -0.0440495311
   C  16   -0.0647779241
   H  17    0.0309770752
   H  18    0.0309770752
   H  19    0.0308745664
   H  20    0.0308745664
   H  21    0.0271219338
   H  22    0.0271219338
   H  23    0.0271219338
   H  24    0.0605363408
   H  25    0.0571469029
   H  26    0.0377374208
   H  27    0.0377374208
   H  28    0.0267759185
   H  29    0.0267759185
   H  30    0.0532963117
   H  31    0.0532963117
   H  32    0.0274269287
   H  33    0.0274269287
   H  34    0.0274269287
   H  35    0.0274269287
   H  36    0.0274269287
   H  37    0.0274269287
   H  38    0.0229892761
   H  39    0.0229892761
   H  40    0.0229892761


BOND ANGLES
   3    1    9   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    8   C3   C3   C2    120.001
   4    5   19   C3   C3   HC     80.000
   4    5   20   C3   C3   HC    160.002
   8    5   19   C2   C3   HC    159.999
   8    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   13   C3   C2   C2    119.999
   3    7   24   C3   C2   HC    120.001
  13    7   24   C2   C2   HC    120.001
   5    8   11   C3   C2   C2    120.001
   5    8   25   C3   C2   HC    119.998
  11    8   25   C2   C2   HC    120.001
   1    9    2   O3   C2   O2    120.001
   1    9   10   O3   C2   C3    119.999
   2    9   10   O2   C2   C3    120.001
   9   10   12   C2   C3   C3    119.999
   9   10   26   C2   C3   HC    160.002
   9   10   27   C2   C3   HC     80.000
  12   10   26   C3   C3   HC     80.000
  12   10   27   C3   C3   HC    160.002
  26   10   27   HC   C3   HC     80.002
   8   11   14   C2   C2   C3    119.999
   8   11   15   C2   C2   C3    120.001
  14   11   15   C3   C2   C3    120.001
  10   12   16   C3   C3   C3    120.001
  10   12   28   C3   C3   HC     80.006
  10   12   29   C3   C3   HC    160.003
  16   12   28   C3   C3   HC    159.993
  16   12   29   C3   C3   HC     79.996
  28   12   29   HC   C3   HC     79.997
   7   13   30   C2   C2   HC    120.001
   7   13   31   C2   C2   HC    120.002
  30   13   31   HC   C2   HC    119.997
  11   14   32   C2   C3   HC     90.001
  11   14   33   C2   C3   HC    179.974
  11   14   34   C2   C3   HC     90.004
  32   14   33   HC   C3   HC     90.000
  32   14   34   HC   C3   HC    179.974
  33   14   34   HC   C3   HC     89.995
  11   15   35   C2   C3   HC     90.000
  11   15   36   C2   C3   HC    179.974
  11   15   37   C2   C3   HC     90.000
  35   15   36   HC   C3   HC     90.000
  35   15   37   HC   C3   HC    179.974
  36   15   37   HC   C3   HC     90.000
  12   16   38   C3   C3   HC     89.999
  12   16   39   C3   C3   HC    179.974
  12   16   40   C3   C3   HC     89.996
  38   16   39   HC   C3   HC     90.005
  38   16   40   HC   C3   HC    179.974
  39   16   40   HC   C3   HC     90.000


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


CHIRAL ATOMS
  29   12   16   40    179.974