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
-3.6944 -0.5438 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 -0.0105 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 -0.1339 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 0.3750 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0738 0.8286 1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 0.3637 -0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 0.8300 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8951 0.0922 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0273 -0.5792 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 -0.5678 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 -1.6132 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5779 0.0087 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 -0.5759 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 1.0720 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6395 0.5709 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2705 -1.1746 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 0.7320 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 1.9409 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3655 0.0873 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 -1.1352 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5567 -0.5671 -0.3344 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