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
    3.3744    0.1597    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.4109   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -1.2728   -0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    0.0558    0.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -0.3673    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    0.2779    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -0.1632    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    0.4163   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    1.1932   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.3421    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -0.4994   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -1.2099    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    1.1243   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -1.0041    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    0.0825   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    1.2757   -1.3251 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