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
    4.0156   -0.6021    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -0.9172    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.0591   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.3357    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    0.5131   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    1.5921   -0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    0.1944    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -1.0892   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    1.3406    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.3176    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    0.3881    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -1.9233   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    1.0158    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2982   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.0342    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -1.2560    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -1.0356   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -1.9223    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.9853   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    1.7865    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    2.1917   -0.4063 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