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
-3.5623 0.2958 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 0.4067 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 -0.5269 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 -0.5072 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9345 -1.2728 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 0.2680 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9891 0.1926 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8751 0.5552 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7629 -0.2992 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 0.4293 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7315 1.0584 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6833 -0.6954 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 0.1362 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8290 1.4629 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 -0.2755 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6632 -1.5654 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 0.9321 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 -0.7966 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8134 1.5349 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4211 -0.0297 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8343 -1.3034 -0.2441 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