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
-3.2134 -0.4893 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 0.8133 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3966 0.6796 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3376 0.1632 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5691 -0.1052 -1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9508 -0.0351 0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.5253 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2175 -0.5991 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3168 0.0792 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 -0.9280 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4355 -1.2703 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 -0.3216 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 1.1443 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 1.6265 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 1.6614 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5018 -0.0704 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2029 0.1960 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 -1.4839 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1766 -1.2397 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1613 -0.0254 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 0.7299 -0.6352 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