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
    3.6247    0.5408    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    0.0254   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -1.0649    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -0.6281    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -0.2706   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -0.3406   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    0.1911   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -0.8748    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    1.4774    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    0.1843    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    1.3303   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    0.3981   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -1.9330   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -1.4404    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    0.4114   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -1.4796    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -0.3576    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -1.5836   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    1.8798    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    1.3006    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    2.2338    0.0298 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