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
    3.0450    0.7559   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    0.1207    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.4750    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.2219    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.6318    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -1.2787    1.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -0.2849   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.8347   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    1.2249   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.8500   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    1.2017   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    0.0361    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    0.0166    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.5650    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -0.6908   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.9222   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -0.4044    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -0.6189   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    1.5607   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    1.6877    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    1.4740   -1.7233 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