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
3.4045 0.1703 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 -0.3073 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 -1.2717 -0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 0.2607 0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2808 -0.2237 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 0.2912 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 -0.1908 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 0.3217 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 -0.7141 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 0.6155 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5257 0.8816 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -1.0186 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 1.0882 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 -0.9888 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1033 1.1161 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -0.0304 -0.8995 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