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
-1.9479 1.3492 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 0.0802 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 -1.1157 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1165 -1.0994 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 -1.4042 -1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 -0.7581 0.9905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 -0.7460 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7498 0.1790 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2094 1.0450 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 1.0846 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 2.0579 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 1.8126 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1145 0.2025 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3829 -0.0899 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 -2.0168 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 -1.3130 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 -1.7504 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 -0.4703 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8657 0.1096 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 1.6709 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 1.1722 -0.8491 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