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
3.3718 -0.0553 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 -0.0858 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7340 0.6097 -1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -0.8807 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2629 -0.9068 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 -0.0403 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5160 -0.0144 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4325 0.8394 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 -0.9285 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 -0.1633 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 0.8849 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5019 -1.6100 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 0.6749 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 -0.7231 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2383 1.5600 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 0.8393 -0.3966 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