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
-2.2851 1.2741 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 -0.1827 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 -0.8446 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -0.7305 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0536 -0.1357 0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 -1.2537 -0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 -1.2101 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 0.1023 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 1.2764 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 1.4486 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2842 1.7801 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 1.6769 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 -0.6847 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -0.3079 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 -0.3846 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6982 -1.9187 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 -1.7226 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 -1.8749 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9362 0.1030 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 2.2140 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 1.3754 -0.7574 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