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
-3.3445 -0.2869 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 -0.2953 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1783 -1.0786 -1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2641 0.5574 0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0483 0.7092 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 0.0731 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4401 0.3898 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 -0.2361 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 -1.2681 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 0.3737 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 0.1123 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 1.4973 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 -0.7210 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5420 1.1730 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4927 0.0268 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 -1.0267 -0.5901 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