Monomers

Allyl butyrate

Identifiers

IUPAC name
prop-2-enyl butanoate
InchI
InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
InchI Key
RMZIOVJHUJAAEY-UHFFFAOYSA-N
SMILES
CCCC(=O)OCC=C
Canonical SMILES
CCCC(=O)OCC=C
Isomeric SMILES
CCCC(=O)OCC=C
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H12O2
Heavy Atom Count
9
Molecular Weight
128.171
Exact Molecular Weight
128.0837
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.5157
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

 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.6944   -0.5438   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.0105    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -0.1339   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    0.3750   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.8286    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.3637   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    0.8300   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    0.0922    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -0.5792    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.5678   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -1.6132    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.0087    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -0.5759    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.0720    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    0.5709   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.1746   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    0.7320   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    1.9409   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    0.0873    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -1.1352    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567   -0.5671   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers