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
    3.4182   -0.2594   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.3008   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.4291    0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    0.7847   -0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    0.8316   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -0.1380    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291    0.1566    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -0.7948    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926   -0.4818   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7171    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -1.0392    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.8647   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -1.1851    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    1.1717   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -1.8378    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -0.5740    0.1428 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