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
2.8024 -0.7128 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 0.1952 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 1.1205 -0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6897 0.0834 -0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0045 0.9386 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 0.7514 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 -0.3126 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3151 -0.4433 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 -1.5743 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 -1.0650 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 -0.1349 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 1.7521 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8824 1.4120 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5440 -1.0081 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 0.2234 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8997 -1.2256 -0.1054 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