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
-3.0756 0.6784 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0342 -0.3272 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 -1.5171 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6862 -0.0547 0.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2296 -1.0631 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5143 -0.8496 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0414 0.4865 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 0.7205 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5310 0.4174 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7069 1.6988 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8891 0.6132 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 -2.0707 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 -1.6544 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3704 1.3191 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7614 1.7028 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 -0.1001 -0.4172 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