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
-3.0879 -0.3212 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 0.8475 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 1.1849 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 0.0339 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 -1.0145 0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1011 0.0946 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8894 -1.0255 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 -0.8218 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7748 0.3210 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2711 -0.8033 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4812 -1.0807 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 -0.0388 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 0.5960 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 1.7262 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8751 2.0487 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 1.4615 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 -1.9337 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 -1.2916 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 -1.6171 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 1.1307 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 0.5032 -0.7150 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