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
    3.2358   -0.4644    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.2210    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -0.5178    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.1441    1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.3524   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -0.8511   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.0121   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.3504   -2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    1.4090   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.0371   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106   -1.5456   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    1.3119    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.2837    2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -1.6052    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -0.6814   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.4741   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    0.0358   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.0498   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    1.4305   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    2.0390   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    1.7483    0.6151 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