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
    3.4073    0.2111    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -0.3192    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -1.1488    1.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    0.0726   -0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.3658   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    0.2557    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -0.2439   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    0.3852    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.2067   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    0.0189    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    1.3160    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -1.2489   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    1.1270    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -1.1296   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707    1.2546    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    0.0220    0.5538 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