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
2.8604 0.7535 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7137 -0.1480 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5149 -0.5313 1.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 -0.5812 -0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 -1.4185 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 -1.0169 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 0.3968 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 0.7843 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 0.7951 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 1.7873 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4188 0.3417 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 -2.4769 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 -1.7416 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 1.1625 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7264 0.0678 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 1.8253 0.2938 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