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
    3.2177    0.9693    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -0.2146    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.9747   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.2010   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.1190    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    1.0304   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -0.2502    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    1.1325    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073   -0.8707   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.4096   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    1.5000    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -0.6533    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.9200   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -0.4062   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.8822    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    1.7782   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    1.5551    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    1.1105    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.6006   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -1.9761   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217   -0.4169   -0.7086 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