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
-3.8843 0.1355 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 -0.5157 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 0.4588 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 -0.2854 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 -1.5036 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 0.3670 0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 -0.3411 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 0.5843 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 0.3336 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 0.8636 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -0.6484 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2095 0.6861 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 -1.3783 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 -0.8519 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 0.7974 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 1.3333 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 -1.2142 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1512 -0.7383 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 1.4562 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2179 0.9983 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 -0.5373 -0.8727 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