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
-3.3906 0.1158 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 -0.4145 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5875 -1.3435 0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1117 0.1304 -0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 -0.2818 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 0.2806 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 -0.1404 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 0.4072 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0771 -0.3862 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3643 1.1890 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 0.1258 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 -1.0785 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 1.0665 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 -0.9327 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 1.1996 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 0.0627 0.2947 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