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
    3.5294   -0.8904    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -0.4134   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.8660   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    0.6399    0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    0.1167   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -0.1724   -1.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -0.1263   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -1.0902    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    1.2269   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -1.8253   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.3842    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -0.9545   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.4047    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    1.5440   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -0.4899   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -1.0707    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356   -0.8959    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -2.1193    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191    1.2523   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    1.9869   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.3948    1.0281 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