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
3.6687 -0.5748 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 0.1585 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 0.0955 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 0.7430 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 1.9801 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9222 0.0106 -0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 0.6099 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 -0.4380 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2501 -0.6528 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4014 -1.3752 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 -1.0336 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 0.1949 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 -0.3818 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 1.1768 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 0.5581 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 -0.9938 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5345 1.0986 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 1.3502 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 -1.0756 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 -1.4156 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 -0.0354 -1.1264 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