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
3.3876 0.4549 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 -0.0141 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5825 -0.1058 1.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1533 -0.3298 -0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1334 -0.7542 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1790 0.0454 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 -0.4857 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5166 0.3193 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 0.4295 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 1.4884 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0267 -0.1681 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 -1.8104 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0898 1.1302 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 -1.5544 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 -0.0324 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 1.3874 0.1271 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