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
    3.2449    1.0340    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   -0.0484   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -1.0306    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -1.0755    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    0.0103    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    1.1092    0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -0.1283   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -1.1299    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    1.2350   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    1.2311    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.7453   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.2136   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -2.0640    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -0.7221    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -0.4756   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -0.7252    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -1.5443    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -2.0169   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    1.4666    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.9848   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    1.3582   -1.2630 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