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
    3.3355   -0.1573    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.8011    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -0.8549   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -0.1377   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -0.1273   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -0.7332   -1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    0.5899   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    0.4416   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -0.1235    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -0.1696    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    0.3959    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -1.3226   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.9350   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -0.5453   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    1.6530    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    1.3781   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -0.4104   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    0.2336   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -1.2151    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060    0.1258    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.1806    2.0111 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