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
-2.8756 0.6003 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5982 -0.0926 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 0.0285 -1.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 -0.8819 0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2596 -1.5056 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4372 -0.9615 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6370 0.3721 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 0.8950 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6593 -0.1298 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7197 1.3819 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 1.1448 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1599 -2.4931 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 -1.5151 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 0.9788 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 0.3061 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 1.8722 1.0861 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