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
3.3373 -0.1205 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 0.3186 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5826 1.4958 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 -0.5940 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 -0.2013 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1710 -0.2921 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 0.1138 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 0.0039 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 -1.2017 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4618 0.0895 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1018 0.4581 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 0.1881 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -0.6855 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 0.5044 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 0.3069 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 -0.3840 1.3526 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