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
2.8712 0.4510 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 -0.8132 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 -1.4184 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1609 -0.4452 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0697 -0.0523 1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 0.1449 -0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5725 1.1157 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 0.4264 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 0.5845 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5112 0.2804 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 1.0077 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3668 1.1199 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 -0.6025 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 -1.5716 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -1.6841 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -2.3455 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 1.6361 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0422 1.8193 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -0.1509 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3997 -0.2074 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7904 0.7054 -0.1974 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