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Methyl 2,4,6-trimethylbenzoate
Methyl 2,4,6-trimethylbenzoate ID: API-45487
CAS:2282-84-0
Supplier:APIchem

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SMILES:COC(=O)c1c(C)cc(C)cc1C	ChemMol.com
FORMULA: C11H14O2
MASS: 178.2277
EXACT MASS: 178.0993797
INTERATOMIC DISTANCES

              C   1      O   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.8250     0.0000 
   C   3    1.4290     0.8250     0.0000 
   O   4    1.6500     1.4289     0.8249     0.0000 
   C   5    2.1828     1.4290     0.8250     1.4289     0.0000 
   C   6    2.8579     2.1827     1.4289     1.6500     0.8249     0.0000 
   C   7    2.9746     2.4750     1.6500     1.4290     1.4289     0.8250 
   C   8    3.5961     2.8579     2.1827     2.4750     1.4289     0.8250 
   C   9    3.7806     2.9746     2.4750     2.9746     1.6500     1.4289 
   C  10    4.5934     3.7806     3.3000     3.7806     2.4750     2.1827 
   C  11    3.3000     2.4750     2.1828     2.8579     1.4290     1.6500 
   C  12    2.4750     1.6500     1.4290     2.1827     0.8250     1.4289 
   C  13    2.1828     1.4290     1.6501     2.4750     1.4290     2.1827 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4290     0.0000 
   C   9    2.1827     0.8249     0.0000 
   C  10    2.8579     1.4289     0.8250     0.0000 
   C  11    2.4750     1.4289     0.8250     1.4290     0.0000 
   C  12    2.1827     1.6500     1.4290     2.1828     0.8250     0.0000 
   C  13    2.8579     2.4750     2.1828     2.8579     1.4290     0.8250 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.2559503075
   O   2   -0.4413410109
   C   3    0.3407027476
   O   4   -0.2449148892
   C   5    0.0677477874
   C   6   -0.0162335521
   C   7    0.0312197992
   C   8   -0.0083274033
   C   9   -0.0224688533
   C  10    0.0310062234
   C  11   -0.0083274033
   C  12   -0.0162335521
   C  13    0.0312197992


BOND ANGLES
   1    2    3   C3   O3   C2    119.999
   2    3    4   O3   C2   O2    119.999
   2    3    5   O3   C2  Car    119.999
   4    3    5   O2   C2  Car    120.002
   3    5    6   C2  Car  Car    120.002
   3    5   12   C2  Car  Car    119.999
   6    5   12  Car  Car  Car    119.999
   5    6    7  Car  Car   C3    119.999
   5    6    8  Car  Car  Car    120.002
   7    6    8   C3  Car  Car    119.999
   6    8    9  Car  Car  Car    120.002
   8    9   10  Car  Car   C3    120.002
   8    9   11  Car  Car  Car    119.999
  10    9   11   C3  Car  Car    119.999
   9   11   12  Car  Car  Car    119.999
   5   12   11  Car  Car  Car    119.999
  11   12   13  Car  Car   C3    119.999
   5   12   13  Car  Car   C3    120.002


TORSION ANGLES
   1    2    3    4      0.026
   1    2    3    5    179.974
   2    3    5    6    179.974
   2    3    5   12      0.026
   4    3    5    6      0.026
   4    3    5   12    179.974
   3    5    6    7      0.026
   3    5    6    8    179.974
  12    5    6    7    179.974
  12    5    6    8      0.026
   5    6    8    9      0.026
   7    6    8    9    179.974
   6    8    9   10    179.974
   6    8    9   11      0.026
   8    9   11   12      0.026
  10    9   11   12    179.974
   9   11   12    5      0.026
   9   11   12   13    179.974
   3    5   12   11    179.974
   3    5   12   13      0.026
   6    5   12   11      0.026
   6    5   12   13    179.974