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
3.3744 0.1597 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 -0.4109 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 -1.2728 -0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0464 0.0558 0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2634 -0.3673 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 0.2779 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 -0.1632 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 0.4163 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 1.1932 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6430 0.3421 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 -0.4994 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 -1.2099 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 1.1243 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 -1.0041 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 0.0825 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2402 1.2757 -1.3251 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