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
2.7586 0.2008 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -0.2506 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 -1.4881 0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 0.5782 -0.5072 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1083 0.0538 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 -0.1354 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 0.2172 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 0.0444 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -0.0104 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 -0.3201 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 1.2836 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -0.2120 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 -0.5414 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9761 0.6303 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 0.3130 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 -0.3634 0.2535 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