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
   -2.9588    0.3797   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -0.8137    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -1.3223    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -0.2801    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    0.8407    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.5347    0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    0.5389    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    0.1788    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    0.8759   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    1.3376   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.4701   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    0.3347   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -0.4572    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -1.6354    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.6418   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   -2.2285    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    1.3682   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.8990    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -0.6337    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.7065   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    0.6171   -0.6162 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