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
-3.4359 -0.2691 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 -0.0243 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 1.0871 1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9772 -0.9174 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 -0.6406 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1012 -0.0137 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 0.2683 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6152 0.5172 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6381 -1.3215 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7792 0.4431 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 -0.0137 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7552 -0.9036 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 0.2475 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 0.8049 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5879 0.7217 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 0.0142 1.3120 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