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
1.3527 2.4972 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7522 1.3360 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 0.8970 0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 0.8111 -0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 -0.1702 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1366 -1.0688 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 -1.4298 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -2.4571 2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 2.0466 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 3.0657 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 3.1266 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1774 -0.2117 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 -1.7171 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7754 -0.9984 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 -2.9881 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2347 -2.7391 3.1496 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