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
    3.3718   -0.0553    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.0858   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.6097   -1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -0.8807    0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -0.9068   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.0403    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160   -0.0144   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    0.8394    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -0.9285    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817   -0.1633    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    0.8849    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -1.6100   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    0.6749    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -0.7231   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.5600    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    0.8393   -0.3966 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