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
3.5259 0.2068 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 0.4806 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 -0.3661 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 -0.1544 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0615 0.6300 -1.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -0.8614 -0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 -0.6952 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 0.7067 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 0.9857 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 -0.4539 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2043 -0.3449 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 1.1169 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1188 1.5483 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 0.1801 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 -0.0956 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 -1.4395 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 -1.3658 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -1.0187 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 1.5026 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 2.0049 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5799 0.1731 -0.0243 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