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
-2.7458 0.8324 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6954 -0.1951 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6692 -1.0321 0.8831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 -0.2597 -1.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2979 -1.1934 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 -0.9442 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 0.3053 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7610 0.5947 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 1.6276 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 0.3486 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8752 1.2590 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1607 -2.1224 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 -1.6713 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8438 1.0764 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9262 1.5108 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 -0.1366 0.9168 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