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
3.3950 -0.1580 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 0.0440 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 -0.4593 1.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 0.7686 -0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2260 0.9063 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 0.0413 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 0.2109 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 -0.6448 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 0.7773 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -0.4594 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 -0.9651 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 1.7487 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9153 -0.8099 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7902 1.0437 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 -0.5318 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 -1.5125 -0.8859 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