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
3.4191 -0.2490 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 -0.4755 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 -1.5995 0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 0.5762 -0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 0.3188 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 0.5335 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 0.2693 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5811 0.0327 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8171 -0.5403 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6517 0.7950 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 -0.9592 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 -0.0449 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4129 0.9020 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 0.6625 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 -0.3529 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3791 0.1313 0.9306 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