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
3.0179 -0.5219 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 0.1488 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4018 0.8350 -1.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 0.0359 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 0.6658 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 0.5367 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 -0.2464 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -0.3590 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8370 -1.6122 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -0.2344 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 -0.1911 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 1.2489 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2191 1.0248 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 -0.7174 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5579 -0.9536 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 0.1252 -0.0104 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