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
2.8108 0.3655 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4238 -0.0888 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 0.3319 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 -0.1529 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 0.0907 1.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1105 -0.8748 -0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 -1.2984 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -0.2264 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 1.0540 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -0.0386 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8941 1.4895 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 -0.0201 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 0.2983 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4698 -1.2002 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 1.4631 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 -0.0865 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 -1.9265 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 -1.9323 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7842 -0.4905 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 1.7865 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9806 1.4564 -0.0773 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