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
1.1968 -3.1864 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 -1.7304 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -0.9036 1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 -1.3165 -0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 -0.0804 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3993 1.0529 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0976 2.2901 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 3.4030 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -3.7769 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -3.3231 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1989 -3.5387 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 -0.0437 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 1.0830 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8812 2.3120 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2156 4.3428 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0637 3.4158 1.1333 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