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Trans-2-trans-4-Heptadienal
Trans-2-trans-4-Heptadienal ID: B184413
CAS:4313-03-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=C\C=O)/C=C/CC	
FORMULA: C7H10O
MASS: 110.1537
EXACT MASS: 110.0731649
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7354     0.0000 
   C   3    0.7426     1.2833     0.0000 
   C   4    1.2792     0.7391     1.9596     0.0000 
   O   5    1.9678     2.5708     1.2875     3.2334     0.0000 
   C   6    1.2875     1.9596     0.7391     2.5667     0.7426     0.0000 
   C   7    1.9596     1.2875     2.5708     0.7426     3.8583     3.2334 
   C   8    2.5667     1.9637     3.2334     1.2875     4.5149     3.8542 

              C   7      C   8
              ----------------------
   C   7    0.0000 
   C   8    0.7391     0.0000 



ATOMIC CHARGES
   C   1    0.0030573768
   C   2   -0.0044724664
   C   3    0.0453838514
   C   4   -0.0261355266
   O   5   -0.2831433025
   C   6    0.2342540277
   C   7    0.0260447509
   C   8    0.0050112887


BOND ANGLES
   2    1    3   C2   C2   C2    120.503
   1    2    4   C2   C2   C2    120.346
   1    3    6   C2   C2   C2    120.665
   2    4    7   C2   C2   C3    120.665
   3    6    5   C2   C2   O2    120.665
   4    7    8   C2   C3   C3    120.665


TORSION ANGLES
   4    2    1    3    179.974
   6    3    1    2    179.974
   7    4    2    1    179.974
   5    6    3    1    179.974
   8    7    4    2    179.974