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
    3.9788    0.6725    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.0506   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.6112    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -0.1400   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.5655    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.3615    1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.1395   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.3605   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -0.7640    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    1.1037   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    0.8355    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356   -0.2277   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.4286    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -1.7352   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -0.4992   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    1.6825   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    1.6431    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    1.8890   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -0.3014    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.4944    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -1.8679    0.2548 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