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
   -3.0790    0.7613    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -0.5405   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -1.0552    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -0.1731    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    0.9183   -0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.5771    1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.1963    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.4811   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    0.1054   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    1.5167   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    1.1508    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    0.7143    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -1.2921   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -0.4922   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -1.2673    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -2.0401    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.4187    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    1.1128    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    1.0271   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -0.4383    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    0.3107   -1.5321 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