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
    3.0179   -0.5219    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    0.1488   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.8350   -1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    0.0359   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    0.6658   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.5367   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.2464    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -0.3590    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -1.6122    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -0.2344    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -0.1911    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    1.2489   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    1.0248   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -0.7174    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.9536    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    0.1252   -0.0104 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