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
-2.3490 1.3733 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7148 -0.0743 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 -0.7408 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 -0.6626 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 -0.1100 -1.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 -1.2134 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -1.2045 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 0.2268 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 0.6980 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 1.4974 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 1.6660 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 2.0502 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 -0.6377 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -0.2017 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 -0.1760 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8258 -1.7909 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9887 -1.6200 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 -1.7595 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 0.8432 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 0.0990 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 1.7376 0.0520 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