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
3.2786 0.3217 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 0.1615 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 0.6892 -1.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0475 -0.6737 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 -0.8875 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1581 -0.0934 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 -0.3109 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4856 0.4423 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 0.4780 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 1.1047 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8353 -0.6552 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 -1.6938 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 0.7235 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 -1.1360 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4138 0.2647 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4346 1.2650 0.2759 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