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
    3.9211    0.1270    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    0.9171    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    0.3785   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    0.5438    0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.0436   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -0.5050   -1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    0.1526    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.5803    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -0.3519   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -0.9398    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581    0.4690    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    1.9595    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    0.8424   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -0.7357   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    1.2295    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -0.5210    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   -1.6224    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.0130    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -0.2609   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -1.4117   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    0.2783   -1.0198 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