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2-hydroxy-3-(2-methylallyl)benzaldehyde
2-hydroxy-3-(2-methylallyl)benzaldehyde ID: AN-31138
CAS:162971-77-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1c(CC(=C)C)cccc1C=O	15268309
FORMULA: C11H12O2
MASS: 176.2118
EXACT MASS: 176.0837296
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   C   3    1.7320     3.4641     0.0000 
   C   4    2.0000     4.3589     1.0000     0.0000 
   C   5    1.0000     2.6458     1.0000     1.7320     0.0000 
   C   6    3.0000     5.1962     1.7321     1.0001     2.6458     0.0000 
   C   7    2.6457     3.6055     1.0000     1.7320     1.7320     2.0000 
   C   8    1.7321     1.7320     1.7321     2.6458     1.0001     3.4642 
   C   9    3.0000     3.0000     1.7320     2.6457     2.0000     3.0000 
   C  10    2.6458     2.0000     2.0000     3.0000     1.7321     3.6056 
   C  11    3.6055     6.0828     2.6458     1.7321     3.4641     1.0000 
   C  12    3.6056     5.2915     2.0000     1.7321     3.0000     1.0000 
   C  13    2.0000     1.0000     2.6458     3.4641     1.7321     4.3590 
   H  14    2.1944     4.8282     1.5968     0.6200     2.1829     1.0812 
   H  15    1.4332     4.0507     1.0812     0.6199     1.4155     1.5968 
   H  16    3.1407     4.2100     1.4158     1.8397     2.2900     1.7733 
   H  17    3.6200     3.3533     2.2901     3.1407     2.6200     3.3533 
   H  18    3.1408     1.7732     2.6200     3.6200     2.2901     4.2101 
   H  19    4.0750     6.3723     2.9083     2.1115     3.8121     1.1766 
   H  20    4.0601     6.6486     3.2380     2.2901     4.0130     1.6199 
   H  21    3.1879     5.8449     2.5121     1.5201     3.1995     1.1766 
   H  22    3.4849     4.8399     1.7732     1.8397     2.7430     1.4158 
   H  23    4.2100     5.8809     2.6200     2.2901     3.6200     1.4158 
   H  24    1.7733     1.4158     2.8292     3.5191     1.8397     4.4727 
   H  25    0.6200     3.6200     1.8397     1.7732     1.4158     2.7431 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     1.0001     0.0000 
   C  11    3.0000     4.3590     4.0000     4.5826     0.0000 
   C  12    1.7321     3.6056     2.6458     3.4642     1.7320     0.0000 
   C  13    3.0000     1.0000     2.6458     1.7320     5.1962     4.5826 
   H  14    2.3451     3.1513     3.2657     3.5889     1.4155     2.0295 
   H  15    2.0295     2.4060     2.8113     2.9561     2.1829     2.3451 
   H  16    0.6200     2.6200     1.4157     2.2901     2.7431     1.2347 
   H  17    1.4158     2.2901     0.6200     1.4158     4.3433     2.8292 
   H  18    2.2901     1.4158     1.4158     0.6200     5.1928     4.0131 
   H  19    3.0634     4.6403     4.0478     4.7391     0.6200     1.5200 
   H  20    3.6200     4.9340     4.6200     5.1928     0.6200     2.2900 
   H  21    3.0634     4.1518     4.0477     4.5068     0.6200     2.1114 
   H  22    1.2347     3.2070     2.0698     2.9436     2.2901     0.6201 
   H  23    2.2901     4.2101     3.1408     4.0131     1.8397     0.6200 
   H  24    3.3533     1.4158     3.1408     2.2901     5.2331     4.8213 
   H  25    2.8292     2.2901     3.3533     3.1408     3.2070     3.4849 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.8918     0.0000 
   H  15    3.1022     0.7971     0.0000 
   H  16    3.6200     2.3980     2.2860     0.0000 
   H  17    3.1408     3.7574     3.3700     1.6199     0.0000 
   H  18    1.8397     4.2080     3.5650     2.8059     1.6200     0.0000 
   H  19    5.5323     1.9300     2.6420     2.6914     4.3108     5.3313 
   H  20    5.7415     1.8777     2.6726     3.3533     4.9591     5.8050 
   H  21    4.9156     1.0254     1.8217     2.9282     4.4626     5.1259 
   H  22    4.2029     2.2860     2.3980     0.6582     2.2146     3.4641 
   H  23    5.1928     2.4959     2.9097     1.7321     3.2380     4.5380 
   H  24    0.6200     3.8654     3.0690     3.9665     3.6739     2.4522 
   H  25    2.6200     1.7992     1.1541     3.2380     3.9665     3.6739 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    2.1343     2.8736     2.5889     0.0000 
   H  23    1.4245     2.2901     2.3470     1.0739     0.0000 
   H  24    5.6264     5.7415     4.8869     4.5048     5.4400     0.0000 
   H  25    3.7270     3.6055     2.7290     3.4724     4.0601     2.3716 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1   -0.5057921763
   O   2   -0.2955759581
   C   3   -0.0013005339
   C   4   -0.0035134030
   C   5    0.1304875214
   C   6   -0.0752822884
   C   7   -0.0547687401
   C   8    0.0558287419
   C   9   -0.0606128631
   C  10   -0.0480054945
   C  11   -0.0437281831
   C  12   -0.0993980317
   C  13    0.1537004777
   H  14    0.0359180313
   H  15    0.0359180313
   H  16    0.0621521461
   H  17    0.0617882693
   H  18    0.0625561638
   H  19    0.0274371172
   H  20    0.0274371172
   H  21    0.0274371172
   H  22    0.0534411195
   H  23    0.0534411195
   H  24    0.1082606712
   H  25    0.2921740274


BOND ANGLES
   5    1   25  Car   O3   HO    120.002
   4    3    5   C3  Car  Car    119.999
   4    3    7   C3  Car  Car    120.001
   5    3    7  Car  Car  Car    120.001
   3    4    6  Car   C3   C2    120.001
   3    4   14  Car   C3   HC    160.009
   3    4   15  Car   C3   HC     80.000
   6    4   14   C2   C3   HC     79.990
   6    4   15   C2   C3   HC    159.999
  14    4   15   HC   C3   HC     80.009
   1    5    3   O3  Car  Car    120.001
   1    5    8   O3  Car  Car    119.998
   3    5    8  Car  Car  Car    120.001
   4    6   11   C3   C2   C3    120.001
   4    6   12   C3   C2   C2    119.998
  11    6   12   C3   C2   C2    120.001
   3    7    9  Car  Car  Car    120.001
   3    7   16  Car  Car   HC    120.002
   9    7   16  Car  Car   HC    119.998
   5    8   10  Car  Car  Car    119.998
   5    8   13  Car  Car   C2    120.001
  10    8   13  Car  Car   C2    120.001
   7    9   10  Car  Car  Car    120.001
   7    9   17  Car  Car   HC    120.001
  10    9   17  Car  Car   HC    119.998
   8   10    9  Car  Car  Car    119.998
   8   10   18  Car  Car   HC    120.002
   9   10   18  Car  Car   HC    120.000
   6   11   19   C2   C3   HC     90.001
   6   11   20   C2   C3   HC    179.974
   6   11   21   C2   C3   HC     89.999
  19   11   20   HC   C3   HC     90.000
  19   11   21   HC   C3   HC    179.974
  20   11   21   HC   C3   HC     90.000
   6   12   22   C2   C2   HC    119.997
   6   12   23   C2   C2   HC    120.002
  22   12   23   HC   C2   HC    120.001
   2   13    8   O2   C2  Car    119.999
   2   13   24   O2   C2   HC    120.001
   8   13   24  Car   C2   HC    120.001


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