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
-3.0601 0.4581 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 -0.6302 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -0.3185 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 -0.2390 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 -0.4044 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 0.0199 -0.7234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 0.1166 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 0.2218 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4103 0.4439 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9888 1.0396 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1658 0.0388 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 1.1879 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7029 -1.5840 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7393 -0.7265 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 -1.0479 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 0.6744 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3922 1.1031 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 1.2594 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2980 0.1122 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 0.5637 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2901 0.5066 0.5292 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