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
3.3991 0.1046 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 0.1844 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2637 1.1399 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 -0.7544 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -0.8215 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -0.0403 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5217 -0.3074 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 0.5206 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 0.6303 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 0.6396 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 -0.9570 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -1.7029 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8827 0.8354 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7204 -1.1918 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2006 1.3836 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 0.3368 0.4068 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