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
3.3802 0.9308 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 0.8424 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 -0.5292 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -0.8003 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 -0.8957 -1.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7011 -0.9495 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0792 -1.2030 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 -0.0928 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 0.6306 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 1.3196 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 1.5587 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 -0.0888 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 0.9298 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 1.6385 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 -0.5618 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 -1.2646 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2181 -2.1351 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 -1.3579 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3766 0.1300 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1475 1.4351 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1121 0.4633 0.9616 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