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
-3.4014 0.4928 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 0.6145 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 1.7124 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1405 -0.4473 0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2443 -0.3014 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -0.5209 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 -0.3559 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 -0.5686 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 1.5280 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 0.1327 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 -0.1102 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 0.0031 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7458 -0.8203 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 -0.0486 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -0.4397 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 -0.8705 -1.8780 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