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
   -3.9038    0.6175   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -0.3244   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -0.5232    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.3193   -0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -0.4447    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -0.7418    1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.2491   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -0.4616    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    1.1002   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777    0.7531   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    1.2291    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -0.9336   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -1.5698    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    0.1515    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -1.0530   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -1.4063    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -0.4530    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    0.3567    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803    1.4062   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    1.8444   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.0212   -1.8137 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