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
    3.3373   -0.1205    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    0.3186    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.4958    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -0.5940   -0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.2013   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.2921   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    0.1138   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    0.0039    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -1.2017    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.0895    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.4581    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.1881   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -0.6855    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    0.5044   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    0.3069    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.3840    1.3526 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