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
3.6607 0.6756 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 -0.1438 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 0.4789 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0108 -0.2781 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 -1.2783 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 0.1072 -1.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 -0.5636 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 -0.5178 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9029 0.0501 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5908 0.1101 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6276 1.0531 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6202 1.5588 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 -0.0604 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 -1.1785 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 0.4792 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1785 1.5384 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1658 -0.0415 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3194 -1.6379 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1449 -0.9563 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5800 0.5068 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 0.0980 1.8415 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