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
3.3896 0.3491 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8919 0.2847 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 1.3305 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 -0.8269 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1724 -0.9708 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 -0.0858 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 -0.4750 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 0.4069 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -0.1012 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 -0.2975 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7642 1.3728 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -2.0022 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 0.9288 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7397 -1.4727 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1832 1.4166 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 0.1425 -0.0833 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