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
1.9868 1.7352 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 0.7845 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0944 0.9383 -0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5770 -0.2652 1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -1.2577 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -1.1452 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 -1.0189 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 -0.1403 -2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 1.8329 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 2.7319 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0296 1.3442 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -2.2144 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 -2.4629 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 -2.0151 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 0.3196 -3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 0.8331 -2.0364 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