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
-2.8872 -0.4930 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 0.9858 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 1.2305 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 0.3976 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 -0.3748 -0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 0.4466 1.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9582 -0.3016 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 -0.0625 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 0.3868 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2634 -1.0559 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8060 -0.9281 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9406 -0.6090 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 1.5772 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 1.2314 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 0.9229 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2073 2.2785 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5873 -0.0608 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 -1.4051 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 -0.2375 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3906 0.5731 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 0.5794 -1.0603 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