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
-3.3753 0.1909 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9705 -0.2963 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 -0.6981 1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -0.3277 -0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1194 -0.7627 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 0.0371 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5153 -0.4626 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 0.3328 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0249 -0.4765 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 1.2478 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8095 0.1620 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2926 -1.8182 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9668 1.0840 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6777 -1.5023 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 1.4010 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5720 0.0036 -0.2921 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