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
   -3.0508   -0.0012   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.5694    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    0.2329    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920    0.1717    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.8310   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -0.6668    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -0.8345   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    0.5124   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    0.7124   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -0.7387   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418    0.9488   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163    0.2629   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -1.6490    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -0.5082    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -0.1987    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    1.2859    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -1.2523   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -1.4792    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    1.3532   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    1.6972   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -0.1104    0.1444 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