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
-3.1247 -0.0017 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 -1.0445 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8466 -0.5733 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2647 -0.3444 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8651 -0.5125 -1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 0.0906 -0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7306 0.3473 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 0.7919 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4873 0.8821 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4813 0.7404 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7596 0.5684 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8366 -0.4909 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -1.1142 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 -2.0262 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 0.3905 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2367 -1.2808 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 -0.5317 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2685 1.2111 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 1.0454 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 0.6460 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 1.2066 0.2067 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