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
-3.0627 0.0959 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -0.7824 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1319 -1.1816 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2658 0.0171 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8006 1.1462 -0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -0.0732 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 1.1231 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 0.9245 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 -0.2726 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 -0.0105 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 -0.2049 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 1.1407 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -0.2255 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -1.7219 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 -1.7002 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 -1.8697 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 1.7750 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 1.6016 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 1.8022 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 -1.1968 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 -0.3869 0.6390 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