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
   -3.1411    0.4122   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -0.1303    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -0.7619    1.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.0301    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -0.4928    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -0.3493    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.3677   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    0.5213   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    0.5954    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -0.3301   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    1.3653   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -1.0196    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.7617    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.7859   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    0.1080   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    1.0569   -2.0252 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