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
-3.1411 0.4122 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9861 -0.1303 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1663 -0.7619 1.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 0.0301 0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 -0.4928 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6409 -0.3493 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 0.3677 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1835 0.5213 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9799 0.5954 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4764 -0.3301 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8730 1.3653 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 -1.0196 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 -0.7617 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 0.7859 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 0.1080 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 1.0569 -2.0252 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