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
-3.0508 -0.0012 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4743 -0.5694 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2306 0.2329 1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 0.1717 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 0.8310 -0.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 -0.6668 0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 -0.8345 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 0.5124 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8842 0.7124 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9823 -0.7387 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5418 0.9488 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1163 0.2629 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 -1.6490 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 -0.5082 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8436 -0.1987 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4589 1.2859 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -1.2523 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 -1.4792 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 1.3532 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 1.6972 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4927 -0.1104 0.1444 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