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
3.4182 -0.2594 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9340 -0.3008 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -1.4291 0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 0.7847 -0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2484 0.8316 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1050 -0.1380 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5291 0.1566 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 -0.7948 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7926 -0.4818 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 0.7171 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 -1.0392 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 1.8647 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 -1.1851 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 1.1717 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 -1.8378 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -0.5740 0.1428 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