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
-3.7096 0.4319 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 0.0048 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 -0.0113 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 -0.4245 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4147 -1.5777 -0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 0.4126 0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -0.0432 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 -0.3943 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1504 0.2353 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 -0.4555 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 1.0908 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 0.9418 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 0.8221 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 -0.9520 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 0.9983 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 -0.6947 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 -1.0020 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 0.7511 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 -1.1560 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 1.0106 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7821 0.0120 -1.4604 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