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
3.4863 0.1757 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -0.5064 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 -1.6268 0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 0.1967 -0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1921 -0.3449 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 0.3490 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 -0.1768 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7118 0.4874 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 -0.3629 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 0.2006 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5173 1.2232 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 -1.3183 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 1.3099 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6522 -1.1443 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6826 0.0820 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 1.4560 -0.5541 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