Monomers

Allyl isobutyrate

Identifiers

IUPAC name
prop-2-enyl 2-methylpropanoate
InchI
InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3
InchI Key
QNBDJTKBKITRJI-UHFFFAOYSA-N
SMILES
C=CCOC(=O)C(C)C
Canonical SMILES
CC(C)C(=O)OCC=C
Isomeric SMILES
CC(C)C(=O)OCC=C
Resources
cid=

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
1.3716
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
    3.4503   -1.1988   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -0.3706    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.7000   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.5478   -1.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812    0.6226   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.8316    0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    0.4779   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    0.6198    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.8471   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -1.1089   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -1.9764    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -0.4801    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.6576   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    0.7628   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    1.2656   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    0.1421    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    1.7033    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.1514    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -1.7111   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -0.9369   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.8525   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers