Monomers

Allyl butyrate

Identifiers

IUPAC name
prop-2-enyl butanoate
InchI
InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
InchI Key
RMZIOVJHUJAAEY-UHFFFAOYSA-N
SMILES
CCCC(=O)OCC=C
Canonical SMILES
CCCC(=O)OCC=C
Isomeric SMILES
CCCC(=O)OCC=C
Resources

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
1.5157
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
   -3.1344    0.0461    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.5519   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -1.0241   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836    0.0968   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    1.2762   -0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -0.1401   -0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.8527   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.1863   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    0.1778    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -0.2439    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.1505    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -0.3336    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    0.1079   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.4710   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -1.3753   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -1.7971    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    1.3424    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.6623   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.3167   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312   -0.3036    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489    0.6585    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers