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
-3.5454 -0.1280 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1696 -0.5959 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 -1.6915 -0.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0297 0.1136 0.3134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 -0.3004 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 0.4574 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 0.0422 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 0.7725 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 0.9136 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 -0.7472 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2290 -0.3178 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 -1.2223 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 1.4113 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8027 -0.8986 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6755 0.4811 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 1.7101 0.7335 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