Monomers

1,3-Butadienyl acetate

Identifiers

IUPAC name
buta-1,3-dienyl acetate
InchI
InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3
InchI Key
NMQQBXHZBNUXGJ-UHFFFAOYSA-N
SMILES
CC(=O)OC=CC=C
Canonical SMILES
CC(=O)OC=CC=C
Isomeric SMILES
CC(=O)OC=CC=C
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C6H8O2
Heavy Atom Count
8
Molecular Weight
112.128
Exact Molecular Weight
112.0524
Valence Electrons
44
Radical Electrons
0
tPSA
26.3
MolLogP
1.2492
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.4014    0.4928   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.6145    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    1.7124   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.4473    0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -0.3014    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.5209   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -0.3559    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.5686   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054    1.5280    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.1327   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -0.1102    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    0.0031    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -0.8203   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -0.0486    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -0.4397   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -0.8705   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers