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
   -2.8499    0.6360   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -0.5625    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.2609   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -0.3045   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    0.8034   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -0.5688    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.3110    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    0.6124   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    0.3233   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    1.5454   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.7255   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    0.5861   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -0.2696    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -1.2876   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   -2.1585    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -1.6449   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    1.2345    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612   -0.1965    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.0797   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    0.5421   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070   -0.1457    0.2090 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