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
3.4102 0.1595 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9794 -0.0086 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 0.5008 -1.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0955 -0.7451 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 -0.9088 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1522 -0.0779 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 -0.2212 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4669 0.6278 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5736 1.0215 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 0.4742 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 -0.7475 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 -1.7521 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 0.7728 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 -1.0670 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 0.5135 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1422 1.4583 1.0293 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