Monomers
1,3-Butadienyl acetate
Identifiers
IUPAC name
buta-1,3-dienyl acetate
InchI
InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3
InchI Key
NMQQBXHZBNUXGJ-UHFFFAOYSA-N
SMILES
CC(=O)OC=CC=C
Canonical SMILES
CC(=O)OC=CC=C
Isomeric SMILES
CC(=O)OC=CC=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H8O2
Heavy Atom Count
8
Molecular Weight
112.128
Exact Molecular Weight
112.0524
Valence Electrons
44
Radical Electrons
0
tPSA
26.3
MolLogP
1.2492
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
16 15 0 0 0 0 0 0 0 0999 V2000
3.3893 -0.1064 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0233 0.2887 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 1.5161 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -0.6361 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1963 -0.3403 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 -0.2483 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5275 0.0593 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 0.1500 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0688 0.7318 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 -1.0260 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2850 -0.3788 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 -0.1904 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 -0.4000 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 0.2100 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 -0.0105 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 0.3808 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 3
6 7 1 0
7 8 2 3
1 9 1 0
1 10 1 0
1 11 1 0
5 12 1 0
6 13 1 0
7 14 1 0
8 15 1 0
8 16 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers