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
    2.5594    0.8884   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -0.3785   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.4187   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -0.9498   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.1192    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129    0.1700    1.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    0.4277    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.2714   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -0.6528    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    1.3361   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.6384   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.6940   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -2.0250    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -2.1712   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    1.0805    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    2.2456   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    0.7448   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    1.4758   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -1.2756   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -0.2193    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -1.3749    1.2018 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