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
    3.7600   -0.6348   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -0.8597   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639    0.1146    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    0.5841    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -0.2262    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -1.4536    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    0.4171   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -0.6042   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243    1.4443    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    0.2714   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934   -1.3498   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -1.7617   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116    1.0089    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -0.3161    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    0.9358   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -0.4533   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -1.6397   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.4454   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    0.8856    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    2.1336    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    1.9488   -0.0348 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