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
-3.8003 0.7642 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 -0.1028 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 0.5633 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 -0.2907 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -1.4158 -0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 0.1586 0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1744 -0.7356 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 -0.1569 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 0.0254 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 1.2933 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 1.5529 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6989 0.1905 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 -0.3785 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7436 -1.0338 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 1.5583 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 0.7134 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9574 -1.6360 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 -0.9314 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 0.1120 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 -0.2229 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3637 0.4463 0.0937 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