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
-3.3076 0.5652 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 0.1154 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 0.4093 -1.5035 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1957 -0.5932 0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -0.9547 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 -0.1398 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -0.4996 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 0.2792 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 0.3643 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 1.6909 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 0.1450 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2931 -1.9110 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 0.7937 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6456 -1.4476 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 1.2218 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4852 -0.0387 0.3456 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