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
    4.1162   -0.0420   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -0.6773    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.0894    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.2857   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    0.4366   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    1.3334    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    0.1657   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.0953   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.2573   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    1.0341   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -0.5667   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -1.7560    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    1.1619    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.0699    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.2644   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892    1.0737    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    0.6558   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    2.1219   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -1.6149   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.2510    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -1.9113   -0.1663 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