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
    3.8360   -0.3247   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -0.1434    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    1.0140   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    0.6443   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -0.0878   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -0.4341    1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -0.4129   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -1.2103    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439    0.8639   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    0.3648   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -1.1728   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -0.8596    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    1.5950   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    1.7083    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -1.0342   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -0.7441    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -1.1613    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -2.2772   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    1.7460   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326    0.9036   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.0225   -2.3226 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