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
    3.2486    0.7451    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -0.3706    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -0.6325   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.8245   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    0.1673   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.2368    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -0.0200   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.2033    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.1808    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    1.5409    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9071    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -1.1062    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    0.1871   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -1.5710   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -0.2510   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -2.1342   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -1.0759    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.2654    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    0.9032    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    1.9862   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    1.6001    1.0357 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