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
-3.4646 -0.6951 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0785 -0.0788 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 -0.6680 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 -0.1399 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 -0.5639 1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 0.7981 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 1.2392 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9007 0.1778 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 0.2465 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 -1.6913 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 -0.8393 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 -0.0327 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 -0.2536 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 1.0198 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9602 -0.3812 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4149 -1.7739 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 1.7040 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 2.0560 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 -0.6622 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9830 1.0693 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6488 -0.5308 -0.5321 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