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3-Methylfuran
3-Methylfuran ID: API-42860
CAS:930-27-8
Supplier:APIchem

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SMILES:o1cc(cc1)C	ChemMol.com
FORMULA: C5H6O
MASS: 82.1005
EXACT MASS: 82.0418648
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.6180     0.0000 
   C   3    1.6180     1.0000     0.0000 
   C   4    2.5876     1.0000     1.7820     0.0000 
   C   5    1.0000     0.9999     1.6180     1.7819     0.0000 
   C   6    1.0000     1.6180     0.9999     2.5876     1.6180     0.0000 
   H   7    2.2159     1.4537     0.6200     1.9763     2.2159     1.4537 
   H   8    2.5417     1.1766     2.1362     0.6200     1.5990     2.7749 
   H   9    3.1981     1.6200     2.3513     0.6200     2.3513     3.1981 
   H  10    2.7749     1.1767     1.5990     0.6201     2.1362     2.5417 
   H  11    1.4537     1.4537     2.2160     1.9762     0.6200     2.2160 
   H  12    1.4537     2.2160     1.4537     3.1609     2.2160     0.6200 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    2.4545     0.0000 
   H   9    2.4538     0.8768     0.0000 
   H  10    1.5987     1.2400     0.8768     0.0000 
   H  11    2.7973     1.5986     2.4538     2.4545     0.0000 
   H  12    1.7288     3.3835     3.7611     3.0503     2.7974     0.0000 




ATOMIC CHARGES
   O   1   -0.4707701552
   C   2   -0.0127660681
   C   3   -0.0210190614
   C   4   -0.0367284693
   C   5    0.0945630319
   C   6    0.0919316119
   H   7    0.0651541780
   H   8    0.0278493104
   H   9    0.0278493104
   H  10    0.0278493104
   H  11    0.1031766665
   H  12    0.1029103345


BOND ANGLES
   5    1    6  Car   O2  Car    107.997
   3    2    4  Car  Car   C3    126.001
   3    2    5  Car  Car  Car    108.000
   4    2    5   C3  Car  Car    125.999
   2    3    6  Car  Car  Car    108.000
   2    3    7  Car  Car   HC    125.997
   6    3    7  Car  Car   HC    126.002
   2    4    8  Car   C3   HC     90.004
   2    4    9  Car   C3   HC    179.974
   2    4   10  Car   C3   HC     90.004
   8    4    9   HC   C3   HC     90.000
   8    4   10   HC   C3   HC    179.974
   9    4   10   HC   C3   HC     89.993
   1    5    2   O2  Car  Car    108.001
   1    5   11   O2  Car   HC    125.999
   2    5   11  Car  Car   HC    126.000
   1    6    3   O2  Car  Car    108.001
   1    6   12   O2  Car   HC    125.999
   3    6   12  Car  Car   HC    126.000


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