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
-2.8499 0.6360 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6471 -0.5625 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3532 -1.2609 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 -0.3045 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2682 0.8034 -0.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 -0.5688 0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9568 0.3110 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 0.6124 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 0.3233 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 1.5454 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 0.7255 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3385 0.5861 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5275 -0.2696 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 -1.2876 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 -2.1585 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4179 -1.6449 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6442 1.2345 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6612 -0.1965 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 1.0797 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4430 0.5421 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 -0.1457 0.2090 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