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
3.3737 -0.3941 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 -0.0231 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 1.1615 -0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 -0.9568 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -0.5346 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 -0.1553 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 0.3108 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 0.6882 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6938 0.1440 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0353 -0.0965 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 -1.4829 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 -0.4938 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -0.1860 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 0.3202 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 0.6785 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 1.0199 0.5920 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