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
    3.8686    0.4705    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.3465    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -0.5405   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.1884    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.3458   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -0.7924   -1.8854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    0.0025   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    1.4561    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.9184    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    0.6519    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    1.0078   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.8747    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.0181   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -1.6197   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -0.1355   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335    1.9553   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    1.5674    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    2.0188   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -1.0711    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -0.4384    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -1.8770    0.3241 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