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
    3.3950   -0.1580    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    0.0440    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -0.4593    1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.7686   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    0.9063    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    0.0413   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    0.2109    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -0.6448   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    0.7773    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.4594   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -0.9651    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    1.7487    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.8099   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.0437    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751   -0.5318    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -1.5125   -0.8859 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