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
    3.1289    1.1983    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    0.8487    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    1.2677   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    0.0543    0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -0.4832    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.2728   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.8394   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.3395   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.5265    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    2.2746    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    1.1543    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894   -1.0866    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    0.3372   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932   -0.3141   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -1.3342   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -1.9919    0.2492 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