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
    3.4267   -0.5850   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    0.2488   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    1.2782   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    1.1300   -0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    0.0141    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.9417    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -0.1585    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    0.9051    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.4978    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -1.3434   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.5474    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.1441   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    2.2632   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    1.2858    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -0.0518   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    1.8865    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    0.8951    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.5809    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -1.4724    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -2.3213   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -1.7124    1.5640 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