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
3.4367 -0.3214 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0316 0.1943 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6296 0.7360 -1.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 0.0809 0.6672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 0.5341 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1988 -0.1868 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5439 0.3634 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 -0.3802 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 -1.3080 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9516 0.3791 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9127 -0.3676 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 1.5506 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 -1.2290 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7132 1.3775 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3832 -1.4044 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5553 -0.0184 -0.3690 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